1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide

C107H99Cl2N17O10 — CID 158761924

About 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide

1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide (PubChem CID 158761924) has the molecular formula C107H99Cl2N17O10 and a molecular weight of 1853.98 g/mol. Its IUPAC name is 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
• PubChem CID: 158761924
• Molecular Formula: C107H99Cl2N17O10
• Molecular Weight: 1853.98 g/mol
• Exact Mass: 1851.71
• IUPAC Name: 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(C)c(Cl)c4)c(C)c3)c3c(N)nccn23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1
• InChI: InChI=1S/C29H28Cl2N4O2.C29H22N2O4.C25H24N6O2.C24H25N5O2/c1-4-24(36)34-12-5-6-20(16-34)27-26(31)25(28-29(32)33-11-13-35(27)28)19-8-10-23(18(3)14-19)37-21-9-7-17(2)22(30)15-21;1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-2-23(32)30-14-6-7-19(16-30)31-25-22(15-28-31)24(26-17-27-25)29-18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h4,7-11,13-15,20H,1,5-6,12,16H2,2-3H3,(H2,32,33);2-18H,1,19H2,(H,31,32);2-5,8-13,15,17,19H,1,6-7,14,16H2,(H,26,27,29);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28)/t;;19-;18-/m..11/s1
• InChIKey: IOTWLVOASLHDET-XJZLDSFYSA-N
• XLogP: 22.89
• TPSA: 324.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.98
LogP ≤ 5	22.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?

The IUPAC name of 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide (CID 158761924) is 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide.

What is the SMILES notation for 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?

The canonical SMILES for 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(C)c(Cl)c4)c(C)c3)c3c(N)nccn23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.

What is the InChIKey of 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?

The InChIKey is IOTWLVOASLHDET-XJZLDSFYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2.C29H22N2O4.C25H24N6O2.C24H25N5O2/c1-4-24(36)34-12-5-6-20(16-34)27-26(31)25(28-29(32)33-11-13-35(27)28)19-8-10-23(18(3)14-19)37-21-9-7-17(2)22(30)15-21;1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-2-23(32)30-14-6-7-19(16-30)31-25-22(15-28-31)24(26-17-27-25)29-18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h4,7-11,13-15,20H,1,5-6,12,16H2,2-3H3,(H2,32,33);2-18H,1,19H2,(H,31,32);2-5,8-13,15,17,19H,1,6-7,14,16H2,(H,26,27,29);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28)/t;;19-;18-/m..11/s1.

What are the key properties of 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?

1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 1853.98 g/mol, XLogP of 22.89, 25 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-amino-7-chloro-8-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[1,2-a]pyrazin-6-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 158761924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).