[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone

C27H26FN7O — CID 169265972

IUPAC[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1)N1CC[C@@H](F)C1
InChIInChI=1S/C27H26FN7O/c28-21-10-14-35(17-21)25(36)18-3-6-22(7-4-18)31-26-29-11-9-24(32-26)19-5-8-23-20(15-19)16-30-27(33-23)34-12-1-2-13-34/h3-9,11,15-16,21H,1-2,10,12-14,17H2,(H,29,31,32)/t21-/m1/s1
InChIKeyPPANMMVSPVSXBZ-OAQYLSRUSA-N
MW483.55 g/mol
LogP4.61
Rot. Bonds5

About [(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone

[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 169265972) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is [(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID169265972
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1)N1CC[C@@H](F)C1
InChIInChI=1S/C27H26FN7O/c28-21-10-14-35(17-21)25(36)18-3-6-22(7-4-18)31-26-29-11-9-24(32-26)19-5-8-23-20(15-19)16-30-27(33-23)34-12-1-2-13-34/h3-9,11,15-16,21H,1-2,10,12-14,17H2,(H,29,31,32)/t21-/m1/s1
InChIKeyPPANMMVSPVSXBZ-OAQYLSRUSA-N
XLogP4.61
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dimethyl-N-[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-6-amine
CID 169265970
[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-cyclopentylmethanone
CID 58716733
4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 169265881
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
1-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-4-ol
CID 169265951
tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate
CID 169265926
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 142946327
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014558
[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599479
4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 58717032
2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 90356700
3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone (CID 169265972) is [(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone is O=C(c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1)N1CC[C@@H](F)C1.
What is the InChIKey of [(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is PPANMMVSPVSXBZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26FN7O/c28-21-10-14-35(17-21)25(36)18-3-6-22(7-4-18)31-26-29-11-9-24(32-26)19-5-8-23-20(15-19)16-30-27(33-23)34-12-1-2-13-34/h3-9,11,15-16,21H,1-2,10,12-14,17H2,(H,29,31,32)/t21-/m1/s1.
What are the key properties of [(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone?
[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 483.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 169265972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).