[4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone

C25H31FN4O — CID 92638149

IUPAC[4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone
SMILESCc1nc(CC2CCN(C(=O)[C@H]3CC34CCC4)CC2)cc(NCc2ccccc2F)n1
InChIInChI=1S/C25H31FN4O/c1-17-28-20(14-23(29-17)27-16-19-5-2-3-6-22(19)26)13-18-7-11-30(12-8-18)24(31)21-15-25(21)9-4-10-25/h2-3,5-6,14,18,21H,4,7-13,15-16H2,1H3,(H,27,28,29)/t21-/m1/s1
InChIKeySUJKQLNVUWDRCY-OAQYLSRUSA-N
MW422.55 g/mol
LogP4.51
Rot. Bonds6

About [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone

[4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone (PubChem CID 92638149) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone.

Molecular Properties

Compound Name[4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone
PubChem CID92638149
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name[4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone
SMILESCc1nc(CC2CCN(C(=O)[C@H]3CC34CCC4)CC2)cc(NCc2ccccc2F)n1
InChIInChI=1S/C25H31FN4O/c1-17-28-20(14-23(29-17)27-16-19-5-2-3-6-22(19)26)13-18-7-11-30(12-8-18)24(31)21-15-25(21)9-4-10-25/h2-3,5-6,14,18,21H,4,7-13,15-16H2,1H3,(H,27,28,29)/t21-/m1/s1
InChIKeySUJKQLNVUWDRCY-OAQYLSRUSA-N
XLogP4.51
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
CID 92638153
[4-[[6-[(3-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110250954
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
CID 112872329
(4-ethylpiperazin-1-yl)-[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methanone
CID 109367307
N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 92637848
[4-[4-[(2-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone
CID 92616998
3,4-dihydro-2H-quinolin-1-yl-[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methanone
CID 109369586
N-benzyl-6-[(2-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109368366
1-[4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 92638098
N-(4-fluorophenyl)-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 92637846
N-(4-chlorophenyl)-6-[(2-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109369606
6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112872409

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone?
The IUPAC name of [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone (CID 92638149) is [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone.
What is the SMILES notation for [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone?
The canonical SMILES for [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone is Cc1nc(CC2CCN(C(=O)[C@H]3CC34CCC4)CC2)cc(NCc2ccccc2F)n1.
What is the InChIKey of [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone?
The InChIKey is SUJKQLNVUWDRCY-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-17-28-20(14-23(29-17)27-16-19-5-2-3-6-22(19)26)13-18-7-11-30(12-8-18)24(31)21-15-25(21)9-4-10-25/h2-3,5-6,14,18,21H,4,7-13,15-16H2,1H3,(H,27,28,29)/t21-/m1/s1.
What are the key properties of [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone?
[4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone has a molecular weight of 422.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone is sourced from PubChem (CID 92638149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).