(4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone

C23H26F2N6O — CID 164552944

IUPAC(4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone
SMILESCc1nc(C(=O)N2CCC(F)(F)CC2c2ccccc2)nc(NCCc2cn[nH]c2)c1C
InChIInChI=1S/C23H26F2N6O/c1-15-16(2)29-21(30-20(15)26-10-8-17-13-27-28-14-17)22(32)31-11-9-23(24,25)12-19(31)18-6-4-3-5-7-18/h3-7,13-14,19H,8-12H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKeyAKPSWHKWFPYHSX-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.08
Rot. Bonds6

About (4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone

(4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone (PubChem CID 164552944) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is (4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone
PubChem CID164552944
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone
SMILESCc1nc(C(=O)N2CCC(F)(F)CC2c2ccccc2)nc(NCCc2cn[nH]c2)c1C
InChIInChI=1S/C23H26F2N6O/c1-15-16(2)29-21(30-20(15)26-10-8-17-13-27-28-14-17)22(32)31-11-9-23(24,25)12-19(31)18-6-4-3-5-7-18/h3-7,13-14,19H,8-12H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKeyAKPSWHKWFPYHSX-UHFFFAOYSA-N
XLogP4.08
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone?
The IUPAC name of (4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone (CID 164552944) is (4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone?
The canonical SMILES for (4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone is Cc1nc(C(=O)N2CCC(F)(F)CC2c2ccccc2)nc(NCCc2cn[nH]c2)c1C.
What is the InChIKey of (4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone?
The InChIKey is AKPSWHKWFPYHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-15-16(2)29-21(30-20(15)26-10-8-17-13-27-28-14-17)22(32)31-11-9-23(24,25)12-19(31)18-6-4-3-5-7-18/h3-7,13-14,19H,8-12H2,1-2H3,(H,27,28)(H,26,29,30).
What are the key properties of (4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone?
(4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone has a molecular weight of 440.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone is sourced from PubChem (CID 164552944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).