[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

C20H21FN6O — CID 56744478

IUPAC[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCCC(c3[nH]ncc3-c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C20H21FN6O/c1-22-20-23-9-15(10-24-20)19(28)27-8-2-3-14(12-27)18-17(11-25-26-18)13-4-6-16(21)7-5-13/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyXOSBQHJKULDYBV-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.07
Rot. Bonds4

About [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (PubChem CID 56744478) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
PubChem CID56744478
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCCC(c3[nH]ncc3-c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C20H21FN6O/c1-22-20-23-9-15(10-24-20)19(28)27-8-2-3-14(12-27)18-17(11-25-26-18)13-4-6-16(21)7-5-13/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyXOSBQHJKULDYBV-UHFFFAOYSA-N
XLogP3.07
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (CID 56744478) is [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is CNc1ncc(C(=O)N2CCCC(c3[nH]ncc3-c3ccc(F)cc3)C2)cn1.
What is the InChIKey of [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The InChIKey is XOSBQHJKULDYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-22-20-23-9-15(10-24-20)19(28)27-8-2-3-14(12-27)18-17(11-25-26-18)13-4-6-16(21)7-5-13/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone has a molecular weight of 380.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 56744478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).