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

C28H33ClN8O3 — CID 58278616

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCCCC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C28H33ClN8O3/c1-16-13-33-21(17(2)23(16)40-3)15-37-25-22(24(29)34-28(30)35-25)20(27(37)39)12-19-11-18(14-32-19)26(38)31-7-10-36-8-5-4-6-9-36/h11-14,32H,4-10,15H2,1-3H3,(H,31,38)(H2,30,34,35)/b20-12-
InChIKeyXNEZCZPUEGRRIV-NDENLUEZSA-N
MW565.08 g/mol
LogP3.36
Rot. Bonds8

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]-N-(2-piperidin-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]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 58278616) has the molecular formula C28H33ClN8O3 and a molecular weight of 565.08 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]-N-(2-piperidin-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]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID58278616
Molecular FormulaC28H33ClN8O3
Molecular Weight565.08 g/mol
Exact Mass564.24
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]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCCCC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C28H33ClN8O3/c1-16-13-33-21(17(2)23(16)40-3)15-37-25-22(24(29)34-28(30)35-25)20(27(37)39)12-19-11-18(14-32-19)26(38)31-7-10-36-8-5-4-6-9-36/h11-14,32H,4-10,15H2,1-3H3,(H,31,38)(H2,30,34,35)/b20-12-
InChIKeyXNEZCZPUEGRRIV-NDENLUEZSA-N
XLogP3.36
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.08
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide with MolForge

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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]-N-(2-piperidin-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]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 58278616) 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]-N-(2-piperidin-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]-N-(2-piperidin-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]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCCCC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.
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]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is XNEZCZPUEGRRIV-NDENLUEZSA-N. The full InChI is InChI=1S/C28H33ClN8O3/c1-16-13-33-21(17(2)23(16)40-3)15-37-25-22(24(29)34-28(30)35-25)20(27(37)39)12-19-11-18(14-32-19)26(38)31-7-10-36-8-5-4-6-9-36/h11-14,32H,4-10,15H2,1-3H3,(H,31,38)(H2,30,34,35)/b20-12-.
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]-N-(2-piperidin-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]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 565.08 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).