5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide

C29H32ClF3N8O4 — CID 123232472

IUPAC5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)C(=Cc3[nH]c(C)c(C(=O)NCCN4CCOCC4)c3C(F)(F)F)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C29H32ClF3N8O4/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)35-5-6-40-7-9-45-10-8-40/h11-12,37H,5-10,13H2,1-4H3,(H,35,42)(H2,34,38,39)
InChIKeyVVJPFVUTFNJXSH-UHFFFAOYSA-N
MW649.07 g/mol
LogP3.54
Rot. Bonds8

About 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide

5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide (PubChem CID 123232472) has the molecular formula C29H32ClF3N8O4 and a molecular weight of 649.07 g/mol. Its IUPAC name is 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
PubChem CID123232472
Molecular FormulaC29H32ClF3N8O4
Molecular Weight649.07 g/mol
Exact Mass648.22
IUPAC Name5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)C(=Cc3[nH]c(C)c(C(=O)NCCN4CCOCC4)c3C(F)(F)F)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C29H32ClF3N8O4/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)35-5-6-40-7-9-45-10-8-40/h11-12,37H,5-10,13H2,1-4H3,(H,35,42)(H2,34,38,39)
InChIKeyVVJPFVUTFNJXSH-UHFFFAOYSA-N
XLogP3.54
TPSA151.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.07
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide (CID 123232472) is 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)C(=Cc3[nH]c(C)c(C(=O)NCCN4CCOCC4)c3C(F)(F)F)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is VVJPFVUTFNJXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N8O4/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)35-5-6-40-7-9-45-10-8-40/h11-12,37H,5-10,13H2,1-4H3,(H,35,42)(H2,34,38,39).
What are the key properties of 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 649.07 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[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-morpholin-4-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 123232472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).