5-[(E)-[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

C30H35ClF2N8O3 — CID 87292574

IUPAC5-[(E)-[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
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]c(C)c(C(=O)NCCN4CCC(F)(F)CC4)c3C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C30H35ClF2N8O3/c1-15-13-36-21(17(3)24(15)44-5)14-41-26-23(25(31)38-29(34)39-26)19(28(41)43)12-20-16(2)22(18(4)37-20)27(42)35-8-11-40-9-6-30(32,33)7-10-40/h12-13,37H,6-11,14H2,1-5H3,(H,35,42)(H2,34,38,39)/b19-12+
InChIKeyGOKNPDJUNJSAGB-XDHOZWIPSA-N
MW629.11 g/mol
LogP4.23
Rot. Bonds8

About 5-[(E)-[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

5-[(E)-[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 (PubChem CID 87292574) has the molecular formula C30H35ClF2N8O3 and a molecular weight of 629.11 g/mol. Its IUPAC name is 5-[(E)-[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.

Molecular Properties

Compound Name5-[(E)-[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
PubChem CID87292574
Molecular FormulaC30H35ClF2N8O3
Molecular Weight629.11 g/mol
Exact Mass628.25
IUPAC Name5-[(E)-[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
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]c(C)c(C(=O)NCCN4CCC(F)(F)CC4)c3C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C30H35ClF2N8O3/c1-15-13-36-21(17(3)24(15)44-5)14-41-26-23(25(31)38-29(34)39-26)19(28(41)43)12-20-16(2)22(18(4)37-20)27(42)35-8-11-40-9-6-30(32,33)7-10-40/h12-13,37H,6-11,14H2,1-5H3,(H,35,42)(H2,34,38,39)/b19-12+
InChIKeyGOKNPDJUNJSAGB-XDHOZWIPSA-N
XLogP4.23
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.11
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(E)-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[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?
The IUPAC name of 5-[(E)-[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 87292574) is 5-[(E)-[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.
What is the SMILES notation for 5-[(E)-[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?
The canonical SMILES for 5-[(E)-[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 is COc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]c(C)c(C(=O)NCCN4CCC(F)(F)CC4)c3C)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 5-[(E)-[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?
The InChIKey is GOKNPDJUNJSAGB-XDHOZWIPSA-N. The full InChI is InChI=1S/C30H35ClF2N8O3/c1-15-13-36-21(17(3)24(15)44-5)14-41-26-23(25(31)38-29(34)39-26)19(28(41)43)12-20-16(2)22(18(4)37-20)27(42)35-8-11-40-9-6-30(32,33)7-10-40/h12-13,37H,6-11,14H2,1-5H3,(H,35,42)(H2,34,38,39)/b19-12+.
What are the key properties of 5-[(E)-[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?
5-[(E)-[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 has a molecular weight of 629.11 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[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 is sourced from PubChem (CID 87292574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).