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

C27H28ClF3N8O2 — CID 76739371

IUPAC5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=C2C(=O)N(Cc3cc(C(F)(F)F)ccn3)c3nc(N)nc(Cl)c32)c(C)c1C(=O)NCCN1CCCC1
InChIInChI=1S/C27H28ClF3N8O2/c1-14-19(35-15(2)20(14)24(40)34-7-10-38-8-3-4-9-38)12-18-21-22(28)36-26(32)37-23(21)39(25(18)41)13-17-11-16(5-6-33-17)27(29,30)31/h5-6,11-12,35H,3-4,7-10,13H2,1-2H3,(H,34,40)(H2,32,36,37)
InChIKeyTXCDREILAQLAFQ-UHFFFAOYSA-N
MW589.02 g/mol
LogP3.98
Rot. Bonds7

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

5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 76739371) has the molecular formula C27H28ClF3N8O2 and a molecular weight of 589.02 g/mol. Its IUPAC name is 5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID76739371
Molecular FormulaC27H28ClF3N8O2
Molecular Weight589.02 g/mol
Exact Mass588.20
IUPAC Name5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=C2C(=O)N(Cc3cc(C(F)(F)F)ccn3)c3nc(N)nc(Cl)c32)c(C)c1C(=O)NCCN1CCCC1
InChIInChI=1S/C27H28ClF3N8O2/c1-14-19(35-15(2)20(14)24(40)34-7-10-38-8-3-4-9-38)12-18-21-22(28)36-26(32)37-23(21)39(25(18)41)13-17-11-16(5-6-33-17)27(29,30)31/h5-6,11-12,35H,3-4,7-10,13H2,1-2H3,(H,34,40)(H2,32,36,37)
InChIKeyTXCDREILAQLAFQ-UHFFFAOYSA-N
XLogP3.98
TPSA133.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.02
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 76739371) is 5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)N(Cc3cc(C(F)(F)F)ccn3)c3nc(N)nc(Cl)c32)c(C)c1C(=O)NCCN1CCCC1.
What is the InChIKey of 5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is TXCDREILAQLAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O2/c1-14-19(35-15(2)20(14)24(40)34-7-10-38-8-3-4-9-38)12-18-21-22(28)36-26(32)37-23(21)39(25(18)41)13-17-11-16(5-6-33-17)27(29,30)31/h5-6,11-12,35H,3-4,7-10,13H2,1-2H3,(H,34,40)(H2,32,36,37).
What are the key properties of 5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 589.02 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 76739371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).