1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea

C127H148Cl8N28O16 — CID 158117370

About 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea

1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea (PubChem CID 158117370) has the molecular formula C127H148Cl8N28O16 and a molecular weight of 2606.38 g/mol. Its IUPAC name is 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea
• PubChem CID: 158117370
• Molecular Formula: C127H148Cl8N28O16
• Molecular Weight: 2606.38 g/mol
• Exact Mass: 2600.91
• IUPAC Name: 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea
• SMILES: C=CC(=O)Cc1cc(N2CCC(N(C)C)CC2)ccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Cc1cc(N2CCN(C3CC3)CC2)ccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1cc(N2CCC3(CCN(CC)C3)C2)ccc1Nc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1cc(N2CCN(CC)C3(CC3)C2)ccc1Nc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C33H39Cl2N7O4.C32H37Cl2N7O4.C31H35Cl2N7O4.C31H37Cl2N7O4/c1-6-29(43)39-24-14-21(42-13-11-33(19-42)10-12-41(7-2)18-33)8-9-23(24)38-27-17-28(37-20-36-27)40(3)30(44)15-22-31(34)25(45-4)16-26(46-5)32(22)35;1-6-28(42)38-23-14-20(40-12-13-41(7-2)32(18-40)10-11-32)8-9-22(23)37-26-17-27(36-19-35-26)39(3)29(43)15-21-30(33)24(44-4)16-25(45-5)31(21)34;1-5-22(41)15-19-14-21(40-12-10-39(11-13-40)20-6-7-20)8-9-23(19)36-26-17-27(35-18-34-26)38(2)31(42)37-30-28(32)24(43-3)16-25(44-4)29(30)33;1-7-22(41)15-19-14-21(40-12-10-20(11-13-40)38(2)3)8-9-23(19)36-26-17-27(35-18-34-26)39(4)31(42)37-30-28(32)24(43-5)16-25(44-6)29(30)33/h6,8-9,14,16-17,20H,1,7,10-13,15,18-19H2,2-5H3,(H,39,43)(H,36,37,38);6,8-9,14,16-17,19H,1,7,10-13,15,18H2,2-5H3,(H,38,42)(H,35,36,37);5,8-9,14,16-18,20H,1,6-7,10-13,15H2,2-4H3,(H,37,42)(H,34,35,36);7-9,14,16-18,20H,1,10-13,15H2,2-6H3,(H,37,42)(H,34,35,36)
• InChIKey: FREGFLGGXBMQTQ-UHFFFAOYSA-N
• XLogP: 23.18
• TPSA: 448.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 44
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2606.38
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea?

The IUPAC name of 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea (CID 158117370) is 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea.

What is the SMILES notation for 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea?

The canonical SMILES for 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea is C=CC(=O)Cc1cc(N2CCC(N(C)C)CC2)ccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Cc1cc(N2CCN(C3CC3)CC2)ccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1cc(N2CCC3(CCN(CC)C3)C2)ccc1Nc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1cc(N2CCN(CC)C3(CC3)C2)ccc1Nc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea?

The InChIKey is FREGFLGGXBMQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N7O4.C32H37Cl2N7O4.C31H35Cl2N7O4.C31H37Cl2N7O4/c1-6-29(43)39-24-14-21(42-13-11-33(19-42)10-12-41(7-2)18-33)8-9-23(24)38-27-17-28(37-20-36-27)40(3)30(44)15-22-31(34)25(45-4)16-26(46-5)32(22)35;1-6-28(42)38-23-14-20(40-12-13-41(7-2)32(18-40)10-11-32)8-9-22(23)37-26-17-27(36-19-35-26)39(3)29(43)15-21-30(33)24(44-4)16-25(45-5)31(21)34;1-5-22(41)15-19-14-21(40-12-10-39(11-13-40)20-6-7-20)8-9-23(19)36-26-17-27(35-18-34-26)38(2)31(42)37-30-28(32)24(43-3)16-25(44-4)29(30)33;1-7-22(41)15-19-14-21(40-12-10-20(11-13-40)38(2)3)8-9-23(19)36-26-17-27(35-18-34-26)39(4)31(42)37-30-28(32)24(43-5)16-25(44-6)29(30)33/h6,8-9,14,16-17,20H,1,7,10-13,15,18-19H2,2-5H3,(H,39,43)(H,36,37,38);6,8-9,14,16-17,19H,1,7,10-13,15,18H2,2-5H3,(H,38,42)(H,35,36,37);5,8-9,14,16-18,20H,1,6-7,10-13,15H2,2-4H3,(H,37,42)(H,34,35,36);7-9,14,16-18,20H,1,10-13,15H2,2-6H3,(H,37,42)(H,34,35,36).

What are the key properties of 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea?

1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea has a molecular weight of 2606.38 g/mol, XLogP of 23.18, 44 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(4-cyclopropylpiperazin-1-yl)-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-oxobut-3-enyl)anilino]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 158117370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).