cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone

C23H22FN5O — CID 92568798

IUPACcyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1
InChIInChI=1S/C23H22FN5O/c24-17-3-1-4-18(13-17)26-21-14-19(15-8-10-25-11-9-15)27-22(28-21)20-5-2-12-29(20)23(30)16-6-7-16/h1,3-4,8-11,13-14,16,20H,2,5-7,12H2,(H,26,27,28)/t20-/m0/s1
InChIKeyOSRHXHPVEXBQDY-FQEVSTJZSA-N
MW403.46 g/mol
LogP4.49
Rot. Bonds5

About cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone

cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 92568798) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
PubChem CID92568798
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Namecyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1
InChIInChI=1S/C23H22FN5O/c24-17-3-1-4-18(13-17)26-21-14-19(15-8-10-25-11-9-15)27-22(28-21)20-5-2-12-29(20)23(30)16-6-7-16/h1,3-4,8-11,13-14,16,20H,2,5-7,12H2,(H,26,27,28)/t20-/m0/s1
InChIKeyOSRHXHPVEXBQDY-FQEVSTJZSA-N
XLogP4.49
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92568808
1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92585248
1-[2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110240182
1-[2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110240146
1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551731
[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92568816
[2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 110240224
[(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 92575173
[2-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-cyclobutylmethanone
CID 110240191
N-(3-fluorophenyl)-6-pyridin-4-yl-2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]pyrimidin-4-amine
CID 110243877
N-(3-fluorophenyl)-6-pyridin-4-yl-2-[(2R)-1-(pyridin-3-ylmethyl)piperidin-2-yl]pyrimidin-4-amine
CID 95851085
[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 92568854

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone (CID 92568798) is cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1.
What is the InChIKey of cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is OSRHXHPVEXBQDY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-17-3-1-4-18(13-17)26-21-14-19(15-8-10-25-11-9-15)27-22(28-21)20-5-2-12-29(20)23(30)16-6-7-16/h1,3-4,8-11,13-14,16,20H,2,5-7,12H2,(H,26,27,28)/t20-/m0/s1.
What are the key properties of cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 403.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92568798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).