3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C94H93Cl2N29O9 — CID 158212581

About 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158212581) has the molecular formula C94H93Cl2N29O9 and a molecular weight of 1843.88 g/mol. Its IUPAC name is 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158212581
• Molecular Formula: C94H93Cl2N29O9
• Molecular Weight: 1843.88 g/mol
• Exact Mass: 1841.71
• IUPAC Name: 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CCC(C)Oc1cc(C(N)=O)ccc1Nc1ncnc2[nH]c(C)c(C)c12.Cc1[nH]c2ncnc(Nc3ccc(C(N)=O)cc3OC(C)C)c2c1C.Cc1[nH]c2ncnc(Nc3ccccc3OC3CCOC3)c2c1C.NC(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1Cl.O=C(O)c1ccc(Nc2ncnc3[nH]ccc23)cc1Cl.c1nc(Nc2ccc3[nH]ncc3c2)c2cc[nH]c2n1
• InChI: InChI=1S/C19H23N5O2.C18H21N5O2.C18H20N4O2.C13H10ClN5O.C13H9ClN4O2.C13H10N6/c1-5-10(2)26-15-8-13(17(20)25)6-7-14(15)24-19-16-11(3)12(4)23-18(16)21-9-22-19;1-9(2)25-14-7-12(16(19)24)5-6-13(14)23-18-15-10(3)11(4)22-17(15)20-8-21-18;1-11-12(2)21-17-16(11)18(20-10-19-17)22-14-5-3-4-6-15(14)24-13-7-8-23-9-13;14-10-5-7(1-2-8(10)11(15)20)19-13-9-3-4-16-12(9)17-6-18-13;14-10-5-7(1-2-8(10)13(19)20)18-12-9-3-4-15-11(9)16-6-17-12;1-2-11-8(6-17-19-11)5-9(1)18-13-10-3-4-14-12(10)15-7-16-13/h6-10H,5H2,1-4H3,(H2,20,25)(H2,21,22,23,24);5-9H,1-4H3,(H2,19,24)(H2,20,21,22,23);3-6,10,13H,7-9H2,1-2H3,(H2,19,20,21,22);1-6H,(H2,15,20)(H2,16,17,18,19);1-6H,(H,19,20)(H2,15,16,17,18);1-7H,(H,17,19)(H2,14,15,16,18)
• InChIKey: GCGIOIJGEIZRIW-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 553.77 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1843.88
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 158212581) is 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCC(C)Oc1cc(C(N)=O)ccc1Nc1ncnc2[nH]c(C)c(C)c12.Cc1[nH]c2ncnc(Nc3ccc(C(N)=O)cc3OC(C)C)c2c1C.Cc1[nH]c2ncnc(Nc3ccccc3OC3CCOC3)c2c1C.NC(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1Cl.O=C(O)c1ccc(Nc2ncnc3[nH]ccc23)cc1Cl.c1nc(Nc2ccc3[nH]ncc3c2)c2cc[nH]c2n1.

What is the InChIKey of 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is GCGIOIJGEIZRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.C18H21N5O2.C18H20N4O2.C13H10ClN5O.C13H9ClN4O2.C13H10N6/c1-5-10(2)26-15-8-13(17(20)25)6-7-14(15)24-19-16-11(3)12(4)23-18(16)21-9-22-19;1-9(2)25-14-7-12(16(19)24)5-6-13(14)23-18-15-10(3)11(4)22-17(15)20-8-21-18;1-11-12(2)21-17-16(11)18(20-10-19-17)22-14-5-3-4-6-15(14)24-13-7-8-23-9-13;14-10-5-7(1-2-8(10)11(15)20)19-13-9-3-4-16-12(9)17-6-18-13;14-10-5-7(1-2-8(10)13(19)20)18-12-9-3-4-15-11(9)16-6-17-12;1-2-11-8(6-17-19-11)5-9(1)18-13-10-3-4-14-12(10)15-7-16-13/h6-10H,5H2,1-4H3,(H2,20,25)(H2,21,22,23,24);5-9H,1-4H3,(H2,19,24)(H2,20,21,22,23);3-6,10,13H,7-9H2,1-2H3,(H2,19,20,21,22);1-6H,(H2,15,20)(H2,16,17,18,19);1-6H,(H,19,20)(H2,15,16,17,18);1-7H,(H,17,19)(H2,14,15,16,18).

What are the key properties of 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1843.88 g/mol, XLogP of 18.37, 23 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yloxy-4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide;2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoic acid;5,6-dimethyl-N-[2-(oxolan-3-yloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzamide;N-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158212581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).