[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C24H27FN6O — CID 92617710

IUPAC[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESCN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)c2n[nH]c3c2CCC3)n1
InChIInChI=1S/C24H27FN6O/c1-30(2)24-26-14-18(15-7-5-8-16(25)13-15)21(27-24)20-11-3-4-12-31(20)23(32)22-17-9-6-10-19(17)28-29-22/h5,7-8,13-14,20H,3-4,6,9-12H2,1-2H3,(H,28,29)/t20-/m0/s1
InChIKeyGZDZRFFMPOITEI-FQEVSTJZSA-N
MW434.52 g/mol
LogP3.93
Rot. Bonds4

About [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 92617710) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID92617710
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESCN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)c2n[nH]c3c2CCC3)n1
InChIInChI=1S/C24H27FN6O/c1-30(2)24-26-14-18(15-7-5-8-16(25)13-15)21(27-24)20-11-3-4-12-31(20)23(32)22-17-9-6-10-19(17)28-29-22/h5,7-8,13-14,20H,3-4,6,9-12H2,1-2H3,(H,28,29)/t20-/m0/s1
InChIKeyGZDZRFFMPOITEI-FQEVSTJZSA-N
XLogP3.93
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92618201
[(2R)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 92618144
[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 92617844
[2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
CID 110151354
[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
CID 124971180
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92617388
[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 155983127
[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 92617846
[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836747
1-[(2R)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 92617999
[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110266755
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 110266304

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 92617710) is [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)c2n[nH]c3c2CCC3)n1.
What is the InChIKey of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is GZDZRFFMPOITEI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-30(2)24-26-14-18(15-7-5-8-16(25)13-15)21(27-24)20-11-3-4-12-31(20)23(32)22-17-9-6-10-19(17)28-29-22/h5,7-8,13-14,20H,3-4,6,9-12H2,1-2H3,(H,28,29)/t20-/m0/s1.
What are the key properties of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 434.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 92617710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).