[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone

C24H35FN6O2 — CID 140573469

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone
SMILESCOC1CC(F)CCC1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1
InChIInChI=1S/C24H35FN6O2/c1-15-13-31-22(27-23(15)29-10-8-17(26)14-29)12-19(28-31)20-5-3-4-9-30(20)24(32)18-7-6-16(25)11-21(18)33-2/h12-13,16-18,20-21H,3-11,14,26H2,1-2H3/t16?,17-,18?,20-,21?/m0/s1
InChIKeyUFLXMHYOXAQYOK-PEKTXGOLSA-N
MW458.58 g/mol
LogP2.78
Rot. Bonds4

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone (PubChem CID 140573469) has the molecular formula C24H35FN6O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone
PubChem CID140573469
Molecular FormulaC24H35FN6O2
Molecular Weight458.58 g/mol
Exact Mass458.28
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone
SMILESCOC1CC(F)CCC1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1
InChIInChI=1S/C24H35FN6O2/c1-15-13-31-22(27-23(15)29-10-8-17(26)14-29)12-19(28-31)20-5-3-4-9-30(20)24(32)18-7-6-16(25)11-21(18)33-2/h12-13,16-18,20-21H,3-11,14,26H2,1-2H3/t16?,17-,18?,20-,21?/m0/s1
InChIKeyUFLXMHYOXAQYOK-PEKTXGOLSA-N
XLogP2.78
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3a-butyl-5-fluoro-1,2,3,6-tetrahydroindazol-3-yl)-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 68085306
(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine
CID 68103030
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 89660283
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-7-methyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)methanone
CID 89687929
2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5,5,5-trifluoro-4-(methylamino)pentan-1-one
CID 89688000
3-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4,4,4-trifluoro-2-(methylaminomethyl)butan-1-one
CID 89688032
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)oxolan-3-yl]methanone
CID 89688035
4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-(difluoromethylamino)pentan-1-one
CID 89995889
2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)pentan-1-one
CID 90196659
2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one
CID 90345963
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone
CID 118913308
[2-[5-(3-Aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone
CID 123202638

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone (CID 140573469) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone is COC1CC(F)CCC1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone?
The InChIKey is UFLXMHYOXAQYOK-PEKTXGOLSA-N. The full InChI is InChI=1S/C24H35FN6O2/c1-15-13-31-22(27-23(15)29-10-8-17(26)14-29)12-19(28-31)20-5-3-4-9-30(20)24(32)18-7-6-16(25)11-21(18)33-2/h12-13,16-18,20-21H,3-11,14,26H2,1-2H3/t16?,17-,18?,20-,21?/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone has a molecular weight of 458.58 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-2-methoxycyclohexyl)methanone is sourced from PubChem (CID 140573469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).