1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C123H124Br2ClN23O10S2 — CID 162240039

About 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 162240039) has the molecular formula C123H124Br2ClN23O10S2 and a molecular weight of 2343.89 g/mol. Its IUPAC name is 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 162240039
• Molecular Formula: C123H124Br2ClN23O10S2
• Molecular Weight: 2343.89 g/mol
• Exact Mass: 2339.74
• IUPAC Name: 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br.C=CC(=O)N1CCCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)c1ccc(C(=O)Cc2cccc(-c3cn4ccnc4c(Nc4ccccc4)n3)c2)cc1.Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1.Cc1nc(Cc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C33H36N6O3S.C30H28N4O.C26H25N5O2.C23H27ClN6O2S.C11H8Br2N2O2/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2;1-30(2,3)24-14-12-22(13-15-24)27(35)19-21-8-7-9-23(18-21)26-20-34-17-16-31-29(34)28(33-26)32-25-10-5-4-6-11-25;1-2-23(32)30-14-6-7-19(15-30)31-16-22(24-25(27)28-17-29-26(24)31)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-15-4-3-5-18(24)22(15)28-23(32)19-14-25-21(33-19)13-17-12-20(27-16(2)26-17)30-8-6-29(7-9-30)10-11-31;1-6(16)8(5-14)11(17)15-10-4-7(12)2-3-9(10)13/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40);4-18,20H,19H2,1-3H3,(H,32,33);2-5,8-13,16-17,19H,1,6-7,14-15H2,(H2,27,28,29);3-5,12,14,31H,6-11,13H2,1-2H3,(H,28,32);2-4,16H,1H3,(H,15,17)/b;;;;8-6-
• InChIKey: ZWOQEGNTSWGCLB-QIQKBHGESA-N
• XLogP: 23.49
• TPSA: 412.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2343.89
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 162240039) is 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br.C=CC(=O)N1CCCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)c1ccc(C(=O)Cc2cccc(-c3cn4ccnc4c(Nc4ccccc4)n3)c2)cc1.Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1.Cc1nc(Cc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.

What is the InChIKey of 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is ZWOQEGNTSWGCLB-QIQKBHGESA-N. The full InChI is InChI=1S/C33H36N6O3S.C30H28N4O.C26H25N5O2.C23H27ClN6O2S.C11H8Br2N2O2/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2;1-30(2,3)24-14-12-22(13-15-24)27(35)19-21-8-7-9-23(18-21)26-20-34-17-16-31-29(34)28(33-26)32-25-10-5-4-6-11-25;1-2-23(32)30-14-6-7-19(15-30)31-16-22(24-25(27)28-17-29-26(24)31)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-15-4-3-5-18(24)22(15)28-23(32)19-14-25-21(33-19)13-17-12-20(27-16(2)26-17)30-8-6-29(7-9-30)10-11-31;1-6(16)8(5-14)11(17)15-10-4-7(12)2-3-9(10)13/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40);4-18,20H,19H2,1-3H3,(H,32,33);2-5,8-13,16-17,19H,1,6-7,14-15H2,(H2,27,28,29);3-5,12,14,31H,6-11,13H2,1-2H3,(H,28,32);2-4,16H,1H3,(H,15,17)/b;;;;8-6-.

What are the key properties of 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 2343.89 g/mol, XLogP of 23.49, 26 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;2-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-tert-butylphenyl)ethanone;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide;(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide;N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 162240039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).