[(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone

C20H21FN6O — CID 95837127

IUPAC[(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccccc2F)cn1
InChIInChI=1S/C20H21FN6O/c1-26-12-13(10-24-26)19(28)27-9-5-4-8-17(27)18-15(11-23-20(22)25-18)14-6-2-3-7-16(14)21/h2-3,6-7,10-12,17H,4-5,8-9H2,1H3,(H2,22,23,25)/t17-/m0/s1
InChIKeyVOFPAYDMFCZPEZ-KRWDZBQOSA-N
MW380.43 g/mol
LogP2.97
Rot. Bonds3

About [(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone

[(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 95837127) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is [(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID95837127
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name[(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccccc2F)cn1
InChIInChI=1S/C20H21FN6O/c1-26-12-13(10-24-26)19(28)27-9-5-4-8-17(27)18-15(11-23-20(22)25-18)14-6-2-3-7-16(14)21/h2-3,6-7,10-12,17H,4-5,8-9H2,1H3,(H2,22,23,25)/t17-/m0/s1
InChIKeyVOFPAYDMFCZPEZ-KRWDZBQOSA-N
XLogP2.97
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 95837127) is [(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccccc2F)cn1.
What is the InChIKey of [(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is VOFPAYDMFCZPEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-26-12-13(10-24-26)19(28)27-9-5-4-8-17(27)18-15(11-23-20(22)25-18)14-6-2-3-7-16(14)21/h2-3,6-7,10-12,17H,4-5,8-9H2,1H3,(H2,22,23,25)/t17-/m0/s1.
What are the key properties of [(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 380.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 95837127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).