7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C29H32F3N7O — CID 58016033

IUPAC7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(CC)n1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C29H32F3N7O/c1-3-23(4-2)39-25(27(40)35-21-7-5-20(6-8-21)29(30,31)32)17-19-18-34-28(37-26(19)39)36-22-9-11-24(12-10-22)38-15-13-33-14-16-38/h5-12,17-18,23,33H,3-4,13-16H2,1-2H3,(H,35,40)(H,34,36,37)
InChIKeyIKUHHJFNRRPSDV-UHFFFAOYSA-N
MW551.62 g/mol
LogP6.22
Rot. Bonds8

About 7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide

7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58016033) has the molecular formula C29H32F3N7O and a molecular weight of 551.62 g/mol. Its IUPAC name is 7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID58016033
Molecular FormulaC29H32F3N7O
Molecular Weight551.62 g/mol
Exact Mass551.26
IUPAC Name7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(CC)n1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C29H32F3N7O/c1-3-23(4-2)39-25(27(40)35-21-7-5-20(6-8-21)29(30,31)32)17-19-18-34-28(37-26(19)39)36-22-9-11-24(12-10-22)38-15-13-33-14-16-38/h5-12,17-18,23,33H,3-4,13-16H2,1-2H3,(H,35,40)(H,34,36,37)
InChIKeyIKUHHJFNRRPSDV-UHFFFAOYSA-N
XLogP6.22
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 58016033) is 7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide is CCC(CC)n1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.
What is the InChIKey of 7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IKUHHJFNRRPSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O/c1-3-23(4-2)39-25(27(40)35-21-7-5-20(6-8-21)29(30,31)32)17-19-18-34-28(37-26(19)39)36-22-9-11-24(12-10-22)38-15-13-33-14-16-38/h5-12,17-18,23,33H,3-4,13-16H2,1-2H3,(H,35,40)(H,34,36,37).
What are the key properties of 7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 551.62 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58016033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).