5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide

C28H33F3N8O3 — CID 67160607

IUPAC5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c[nH]c(/C=C2/C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(C(F)(F)F)c32)c1
InChIInChI=1S/C28H33F3N8O3/c1-6-38(7-2)9-8-33-25(40)17-10-18(34-13-17)11-19-21-23(28(29,30)31)36-27(32)37-24(21)39(26(19)41)14-20-16(4)22(42-5)15(3)12-35-20/h10-13,34H,6-9,14H2,1-5H3,(H,33,40)(H2,32,36,37)/b19-11+
InChIKeyJEAWPUAPYYAVBQ-YBFXNURJSA-N
MW586.62 g/mol
LogP3.59
Rot. Bonds10

About 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide

5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 67160607) has the molecular formula C28H33F3N8O3 and a molecular weight of 586.62 g/mol. Its IUPAC name is 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID67160607
Molecular FormulaC28H33F3N8O3
Molecular Weight586.62 g/mol
Exact Mass586.26
IUPAC Name5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c[nH]c(/C=C2/C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(C(F)(F)F)c32)c1
InChIInChI=1S/C28H33F3N8O3/c1-6-38(7-2)9-8-33-25(40)17-10-18(34-13-17)11-19-21-23(28(29,30)31)36-27(32)37-24(21)39(26(19)41)14-20-16(4)22(42-5)15(3)12-35-20/h10-13,34H,6-9,14H2,1-5H3,(H,33,40)(H2,32,36,37)/b19-11+
InChIKeyJEAWPUAPYYAVBQ-YBFXNURJSA-N
XLogP3.59
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 53.59
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-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide (CID 67160607) is 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c[nH]c(/C=C2/C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(C(F)(F)F)c32)c1.
What is the InChIKey of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is JEAWPUAPYYAVBQ-YBFXNURJSA-N. The full InChI is InChI=1S/C28H33F3N8O3/c1-6-38(7-2)9-8-33-25(40)17-10-18(34-13-17)11-19-21-23(28(29,30)31)36-27(32)37-24(21)39(26(19)41)14-20-16(4)22(42-5)15(3)12-35-20/h10-13,34H,6-9,14H2,1-5H3,(H,33,40)(H2,32,36,37)/b19-11+.
What are the key properties of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide?
5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 586.62 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67160607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).