5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C58H72Cl2N16O7 — CID 123557152

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1C.Cc1[nH]c(C=O)c(C)c1C(=O)NCCN1CCCC1
InChIInChI=1S/C29H35ClN8O3.C15H16ClN5O2.C14H21N3O2/c1-15-13-33-21(17(3)24(15)41-5)14-38-26-23(25(30)35-29(31)36-26)19(28(38)40)12-20-16(2)22(18(4)34-20)27(39)32-8-11-37-9-6-7-10-37;1-7-5-18-10(8(2)12(7)23-3)6-21-11(22)4-9-13(16)19-15(17)20-14(9)21;1-10-12(9-18)16-11(2)13(10)14(19)15-5-8-17-6-3-4-7-17/h12-13,34H,6-11,14H2,1-5H3,(H,32,39)(H2,31,35,36);5H,4,6H2,1-3H3,(H2,17,19,20);9,16H,3-8H2,1-2H3,(H,15,19)/b19-12-;;
InChIKeyXRJMWIRDTXOFAT-STAIPAPMSA-N
MW1176.22 g/mol
LogP6.68
Rot. Bonds16

About 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 123557152) has the molecular formula C58H72Cl2N16O7 and a molecular weight of 1176.22 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID123557152
Molecular FormulaC58H72Cl2N16O7
Molecular Weight1176.22 g/mol
Exact Mass1174.51
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1C.Cc1[nH]c(C=O)c(C)c1C(=O)NCCN1CCCC1
InChIInChI=1S/C29H35ClN8O3.C15H16ClN5O2.C14H21N3O2/c1-15-13-33-21(17(3)24(15)41-5)14-38-26-23(25(30)35-29(31)36-26)19(28(38)40)12-20-16(2)22(18(4)34-20)27(39)32-8-11-37-9-6-7-10-37;1-7-5-18-10(8(2)12(7)23-3)6-21-11(22)4-9-13(16)19-15(17)20-14(9)21;1-10-12(9-18)16-11(2)13(10)14(19)15-5-8-17-6-3-4-7-17/h12-13,34H,6-11,14H2,1-5H3,(H,32,39)(H2,31,35,36);5H,4,6H2,1-3H3,(H2,17,19,20);9,16H,3-8H2,1-2H3,(H,15,19)/b19-12-;;
InChIKeyXRJMWIRDTXOFAT-STAIPAPMSA-N
XLogP6.68
TPSA301.79 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001176.22
LogP ≤ 56.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

(5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
CID 58278286
(5Z)-2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
CID 58278336
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 58278474
2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
CID 76739265
2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
CID 76739297
5-[[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 76739360
(Z)-5-((2-Amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-6-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl)-2-methyl-N-(2-(pyrrolidin-1-yl)ethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 86653728
(5E)-2-amino-4-chloro-5-[[4-[2-(4,4-difluoropiperidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
CID 87292174
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 87292237
5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 87292238
(5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
CID 87292490
5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 87292533

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 123557152) is 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1C.Cc1[nH]c(C=O)c(C)c1C(=O)NCCN1CCCC1.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is XRJMWIRDTXOFAT-STAIPAPMSA-N. The full InChI is InChI=1S/C29H35ClN8O3.C15H16ClN5O2.C14H21N3O2/c1-15-13-33-21(17(3)24(15)41-5)14-38-26-23(25(30)35-29(31)36-26)19(28(38)40)12-20-16(2)22(18(4)34-20)27(39)32-8-11-37-9-6-7-10-37;1-7-5-18-10(8(2)12(7)23-3)6-21-11(22)4-9-13(16)19-15(17)20-14(9)21;1-10-12(9-18)16-11(2)13(10)14(19)15-5-8-17-6-3-4-7-17/h12-13,34H,6-11,14H2,1-5H3,(H,32,39)(H2,31,35,36);5H,4,6H2,1-3H3,(H2,17,19,20);9,16H,3-8H2,1-2H3,(H,15,19)/b19-12-;;.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 1176.22 g/mol, XLogP of 6.68, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 123557152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).