N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine

C17H24F2N6O — CID 171996216

IUPACN-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine
SMILESCOc1cc(N(C)C2CCCN(Cc3cn(C)nc3C(F)F)C2)ncn1
InChIInChI=1S/C17H24F2N6O/c1-23-8-12(16(22-23)17(18)19)9-25-6-4-5-13(10-25)24(2)14-7-15(26-3)21-11-20-14/h7-8,11,13,17H,4-6,9-10H2,1-3H3
InChIKeyXWPASQPPIAWPRN-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.26
Rot. Bonds6

About N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine

N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine (PubChem CID 171996216) has the molecular formula C17H24F2N6O and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine
PubChem CID171996216
Molecular FormulaC17H24F2N6O
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC NameN-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine
SMILESCOc1cc(N(C)C2CCCN(Cc3cn(C)nc3C(F)F)C2)ncn1
InChIInChI=1S/C17H24F2N6O/c1-23-8-12(16(22-23)17(18)19)9-25-6-4-5-13(10-25)24(2)14-7-15(26-3)21-11-20-14/h7-8,11,13,17H,4-6,9-10H2,1-3H3
InChIKeyXWPASQPPIAWPRN-UHFFFAOYSA-N
XLogP2.26
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine?
The IUPAC name of N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine (CID 171996216) is N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine?
The canonical SMILES for N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine is COc1cc(N(C)C2CCCN(Cc3cn(C)nc3C(F)F)C2)ncn1.
What is the InChIKey of N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine?
The InChIKey is XWPASQPPIAWPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N6O/c1-23-8-12(16(22-23)17(18)19)9-25-6-4-5-13(10-25)24(2)14-7-15(26-3)21-11-20-14/h7-8,11,13,17H,4-6,9-10H2,1-3H3.
What are the key properties of N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine?
N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine has a molecular weight of 366.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine is sourced from PubChem (CID 171996216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).