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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C30H37ClN8O4 — CID 58278266

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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCCN4CCCC(O)C4)c3C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C30H37ClN8O4/c1-15-12-34-22(17(3)25(15)43-5)14-39-27-24(26(31)36-30(32)37-27)20(29(39)42)11-21-16(2)23(18(4)35-21)28(41)33-8-10-38-9-6-7-19(40)13-38/h11-12,19,35,40H,6-10,13-14H2,1-5H3,(H,33,41)(H2,32,36,37)/b20-11-
InChIKeyWMUCXMXFRRNPHF-JAIQZWGSSA-N
MW609.13 g/mol
LogP2.95
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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 58278266) has the molecular formula C30H37ClN8O4 and a molecular weight of 609.13 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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID58278266
Molecular FormulaC30H37ClN8O4
Molecular Weight609.13 g/mol
Exact Mass608.26
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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCCN4CCCC(O)C4)c3C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C30H37ClN8O4/c1-15-12-34-22(17(3)25(15)43-5)14-39-27-24(26(31)36-30(32)37-27)20(29(39)42)11-21-16(2)23(18(4)35-21)28(41)33-8-10-38-9-6-7-19(40)13-38/h11-12,19,35,40H,6-10,13-14H2,1-5H3,(H,33,41)(H2,32,36,37)/b20-11-
InChIKeyWMUCXMXFRRNPHF-JAIQZWGSSA-N
XLogP2.95
TPSA162.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.13
LogP ≤ 52.95
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-[2-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 58278266) 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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCCN4CCCC(O)C4)c3C)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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is WMUCXMXFRRNPHF-JAIQZWGSSA-N. The full InChI is InChI=1S/C30H37ClN8O4/c1-15-12-34-22(17(3)25(15)43-5)14-39-27-24(26(31)36-30(32)37-27)20(29(39)42)11-21-16(2)23(18(4)35-21)28(41)33-8-10-38-9-6-7-19(40)13-38/h11-12,19,35,40H,6-10,13-14H2,1-5H3,(H,33,41)(H2,32,36,37)/b20-11-.
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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-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-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 609.13 g/mol, XLogP of 2.95, 8 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-[2-(3-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).