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

C29H32ClF3N8O3 — CID 87292533

IUPAC5-[(E)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C(F)(F)F)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C29H32ClF3N8O3/c1-14-12-36-19(15(2)23(14)44-4)13-41-25-21(24(30)38-28(34)39-25)17(27(41)43)11-18-22(29(31,32)33)20(16(3)37-18)26(42)35-7-10-40-8-5-6-9-40/h11-12,37H,5-10,13H2,1-4H3,(H,35,42)(H2,34,38,39)/b17-11+
InChIKeyHNTCZAGDEVPZRV-GZTJUZNOSA-N
MW633.08 g/mol
LogP4.30
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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide (PubChem CID 87292533) has the molecular formula C29H32ClF3N8O3 and a molecular weight of 633.08 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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
PubChem CID87292533
Molecular FormulaC29H32ClF3N8O3
Molecular Weight633.08 g/mol
Exact Mass632.22
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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C(F)(F)F)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C29H32ClF3N8O3/c1-14-12-36-19(15(2)23(14)44-4)13-41-25-21(24(30)38-28(34)39-25)17(27(41)43)11-18-22(29(31,32)33)20(16(3)37-18)26(42)35-7-10-40-8-5-6-9-40/h11-12,37H,5-10,13H2,1-4H3,(H,35,42)(H2,34,38,39)/b17-11+
InChIKeyHNTCZAGDEVPZRV-GZTJUZNOSA-N
XLogP4.30
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.08
LogP ≤ 54.30
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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide (CID 87292533) 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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C(F)(F)F)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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is HNTCZAGDEVPZRV-GZTJUZNOSA-N. The full InChI is InChI=1S/C29H32ClF3N8O3/c1-14-12-36-19(15(2)23(14)44-4)13-41-25-21(24(30)38-28(34)39-25)17(27(41)43)11-18-22(29(31,32)33)20(16(3)37-18)26(42)35-7-10-40-8-5-6-9-40/h11-12,37H,5-10,13H2,1-4H3,(H,35,42)(H2,34,38,39)/b17-11+.
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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 633.08 g/mol, XLogP of 4.30, 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]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 87292533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).