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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-1H-pyrrole-3-carboxamide

C29H35ClN8O4 — CID 58278389

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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCC4CCCN(CCO)C4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C29H35ClN8O4/c1-16-11-33-22(17(2)24(16)42-3)15-38-26-23(25(30)35-29(31)36-26)21(28(38)41)10-20-9-19(13-32-20)27(40)34-12-18-5-4-6-37(14-18)7-8-39/h9-11,13,18,32,39H,4-8,12,14-15H2,1-3H3,(H,34,40)(H2,31,35,36)/b21-10-
InChIKeyTWDCVJMUXZRJSJ-FBHDLOMBSA-N
MW595.10 g/mol
LogP2.58
Rot. Bonds9

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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 58278389) has the molecular formula C29H35ClN8O4 and a molecular weight of 595.10 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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-1H-pyrrole-3-carboxamide
PubChem CID58278389
Molecular FormulaC29H35ClN8O4
Molecular Weight595.10 g/mol
Exact Mass594.25
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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCC4CCCN(CCO)C4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C29H35ClN8O4/c1-16-11-33-22(17(2)24(16)42-3)15-38-26-23(25(30)35-29(31)36-26)21(28(38)41)10-20-9-19(13-32-20)27(40)34-12-18-5-4-6-37(14-18)7-8-39/h9-11,13,18,32,39H,4-8,12,14-15H2,1-3H3,(H,34,40)(H2,31,35,36)/b21-10-
InChIKeyTWDCVJMUXZRJSJ-FBHDLOMBSA-N
XLogP2.58
TPSA162.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.10
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-1H-pyrrole-3-carboxamide (CID 58278389) 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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCC4CCCN(CCO)C4)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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is TWDCVJMUXZRJSJ-FBHDLOMBSA-N. The full InChI is InChI=1S/C29H35ClN8O4/c1-16-11-33-22(17(2)24(16)42-3)15-38-26-23(25(30)35-29(31)36-26)21(28(38)41)10-20-9-19(13-32-20)27(40)34-12-18-5-4-6-37(14-18)7-8-39/h9-11,13,18,32,39H,4-8,12,14-15H2,1-3H3,(H,34,40)(H2,31,35,36)/b21-10-.
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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 595.10 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).