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-(4-methylpentyl)-1H-pyrrole-3-carboxamide

C27H32ClN7O3 — CID 58278244

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-(4-methylpentyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCCCC(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C27H32ClN7O3/c1-14(2)7-6-8-30-25(36)17-9-18(31-12-17)10-19-21-23(28)33-27(29)34-24(21)35(26(19)37)13-20-16(4)22(38-5)15(3)11-32-20/h9-12,14,31H,6-8,13H2,1-5H3,(H,30,36)(H2,29,33,34)/b19-10-
InChIKeyORTWRKZIDSTSNG-GRSHGNNSSA-N
MW538.05 g/mol
LogP4.31
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-(4-methylpentyl)-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-(4-methylpentyl)-1H-pyrrole-3-carboxamide (PubChem CID 58278244) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 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-(4-methylpentyl)-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-(4-methylpentyl)-1H-pyrrole-3-carboxamide
PubChem CID58278244
Molecular FormulaC27H32ClN7O3
Molecular Weight538.05 g/mol
Exact Mass537.23
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-(4-methylpentyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCCCC(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C27H32ClN7O3/c1-14(2)7-6-8-30-25(36)17-9-18(31-12-17)10-19-21-23(28)33-27(29)34-24(21)35(26(19)37)13-20-16(4)22(38-5)15(3)11-32-20/h9-12,14,31H,6-8,13H2,1-5H3,(H,30,36)(H2,29,33,34)/b19-10-
InChIKeyORTWRKZIDSTSNG-GRSHGNNSSA-N
XLogP4.31
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(4-methylpentyl)-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-(4-methylpentyl)-1H-pyrrole-3-carboxamide (CID 58278244) 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-(4-methylpentyl)-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-(4-methylpentyl)-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-(4-methylpentyl)-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)NCCCC(C)C)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-(4-methylpentyl)-1H-pyrrole-3-carboxamide?
The InChIKey is ORTWRKZIDSTSNG-GRSHGNNSSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c1-14(2)7-6-8-30-25(36)17-9-18(31-12-17)10-19-21-23(28)33-27(29)34-24(21)35(26(19)37)13-20-16(4)22(38-5)15(3)11-32-20/h9-12,14,31H,6-8,13H2,1-5H3,(H,30,36)(H2,29,33,34)/b19-10-.
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-(4-methylpentyl)-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-(4-methylpentyl)-1H-pyrrole-3-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-methylpentyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).