6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine

C41H40Br4FN9 — CID 87955009

IUPAC6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine
SMILESNc1c(C2(Br)C=CC(c3nc(NC4CCCC4)ncc3Br)=C2)cc(C2(Br)CCC(c3nc(NC4CCCC4)ncc3Br)C2)c2cc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C41H40Br4FN9/c42-31-21-48-38(50-27-5-1-2-6-27)52-35(31)24-13-15-40(44,19-24)29-17-30(37(47)55-34(29)18-33(54-55)23-9-11-26(46)12-10-23)41(45)16-14-25(20-41)36-32(43)22-49-39(53-36)51-28-7-3-4-8-28/h9-12,14,16-18,20-22,24,27-28H,1-8,13,15,19,47H2,(H,48,50,52)(H,49,51,53)
InChIKeyLTGYBIBFWCOAOB-UHFFFAOYSA-N
MW997.45 g/mol
LogP11.34
Rot. Bonds9

About 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine

6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine (PubChem CID 87955009) has the molecular formula C41H40Br4FN9 and a molecular weight of 997.45 g/mol. Its IUPAC name is 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine.

Molecular Properties

Compound Name6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine
PubChem CID87955009
Molecular FormulaC41H40Br4FN9
Molecular Weight997.45 g/mol
Exact Mass993.01
IUPAC Name6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine
SMILESNc1c(C2(Br)C=CC(c3nc(NC4CCCC4)ncc3Br)=C2)cc(C2(Br)CCC(c3nc(NC4CCCC4)ncc3Br)C2)c2cc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C41H40Br4FN9/c42-31-21-48-38(50-27-5-1-2-6-27)52-35(31)24-13-15-40(44,19-24)29-17-30(37(47)55-34(29)18-33(54-55)23-9-11-26(46)12-10-23)41(45)16-14-25(20-41)36-32(43)22-49-39(53-36)51-28-7-3-4-8-28/h9-12,14,16-18,20-22,24,27-28H,1-8,13,15,19,47H2,(H,48,50,52)(H,49,51,53)
InChIKeyLTGYBIBFWCOAOB-UHFFFAOYSA-N
XLogP11.34
TPSA118.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.45
LogP ≤ 511.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine?
The IUPAC name of 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine (CID 87955009) is 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine.
What is the SMILES notation for 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine?
The canonical SMILES for 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine is Nc1c(C2(Br)C=CC(c3nc(NC4CCCC4)ncc3Br)=C2)cc(C2(Br)CCC(c3nc(NC4CCCC4)ncc3Br)C2)c2cc(-c3ccc(F)cc3)nn12.
What is the InChIKey of 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine?
The InChIKey is LTGYBIBFWCOAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40Br4FN9/c42-31-21-48-38(50-27-5-1-2-6-27)52-35(31)24-13-15-40(44,19-24)29-17-30(37(47)55-34(29)18-33(54-55)23-9-11-26(46)12-10-23)41(45)16-14-25(20-41)36-32(43)22-49-39(53-36)51-28-7-3-4-8-28/h9-12,14,16-18,20-22,24,27-28H,1-8,13,15,19,47H2,(H,48,50,52)(H,49,51,53).
What are the key properties of 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine?
6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine has a molecular weight of 997.45 g/mol, XLogP of 11.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopenta-2,4-dien-1-yl]-4-[1-bromo-3-[5-bromo-2-(cyclopentylamino)pyrimidin-4-yl]cyclopentyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine is sourced from PubChem (CID 87955009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).