2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

C23H26BrFN6O — CID 10141784

IUPAC2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)c(F)c3)ncc12
InChIInChI=1S/C23H26BrFN6O/c1-13-17-11-27-23(29-21(17)31(22(32)20(13)24)16-4-2-3-5-16)28-15-6-7-19(18(25)10-15)30-9-8-14(26)12-30/h6-7,10-11,14,16H,2-5,8-9,12,26H2,1H3,(H,27,28,29)
InChIKeyKMNIJKOGOHNBGK-UHFFFAOYSA-N
MW501.40 g/mol
LogP4.40
Rot. Bonds4

About 2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 10141784) has the molecular formula C23H26BrFN6O and a molecular weight of 501.40 g/mol. Its IUPAC name is 2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID10141784
Molecular FormulaC23H26BrFN6O
Molecular Weight501.40 g/mol
Exact Mass500.13
IUPAC Name2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)c(F)c3)ncc12
InChIInChI=1S/C23H26BrFN6O/c1-13-17-11-27-23(29-21(17)31(22(32)20(13)24)16-4-2-3-5-16)28-15-6-7-19(18(25)10-15)30-9-8-14(26)12-30/h6-7,10-11,14,16H,2-5,8-9,12,26H2,1H3,(H,27,28,29)
InChIKeyKMNIJKOGOHNBGK-UHFFFAOYSA-N
XLogP4.40
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 10208074
6-bromo-8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 10227878
6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10166653
6-acetyl-2-[[5-(3-aminopyrrolidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 5330299
2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 10231963
6-bromo-8-cyclopentyl-2-[[5-(dimethylamino)-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 22329873
2-[3-chloro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 10188031
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 137436801
8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10301527
2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 78357916
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 155458493
4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid
CID 58608839

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 10141784) is 2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)c(F)c3)ncc12.
What is the InChIKey of 2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KMNIJKOGOHNBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN6O/c1-13-17-11-27-23(29-21(17)31(22(32)20(13)24)16-4-2-3-5-16)28-15-6-7-19(18(25)10-15)30-9-8-14(26)12-30/h6-7,10-11,14,16H,2-5,8-9,12,26H2,1H3,(H,27,28,29).
What are the key properties of 2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 501.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopyrrolidin-1-yl)-3-fluoroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10141784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).