5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine

C16H22ClFN6O — CID 87765498

IUPAC5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine
SMILESCOc1nc(Nc2cn(C3CCN(CCF)CC3)nc2C)ncc1Cl
InChIInChI=1S/C16H22ClFN6O/c1-11-14(20-16-19-9-13(17)15(21-16)25-2)10-24(22-11)12-3-6-23(7-4-12)8-5-18/h9-10,12H,3-8H2,1-2H3,(H,19,20,21)
InChIKeyDNMBWXQLGPFZKH-UHFFFAOYSA-N
MW368.84 g/mol
LogP2.99
Rot. Bonds6

About 5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine

5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine (PubChem CID 87765498) has the molecular formula C16H22ClFN6O and a molecular weight of 368.84 g/mol. Its IUPAC name is 5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine
PubChem CID87765498
Molecular FormulaC16H22ClFN6O
Molecular Weight368.84 g/mol
Exact Mass368.15
IUPAC Name5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine
SMILESCOc1nc(Nc2cn(C3CCN(CCF)CC3)nc2C)ncc1Cl
InChIInChI=1S/C16H22ClFN6O/c1-11-14(20-16-19-9-13(17)15(21-16)25-2)10-24(22-11)12-3-6-23(7-4-12)8-5-18/h9-10,12H,3-8H2,1-2H3,(H,19,20,21)
InChIKeyDNMBWXQLGPFZKH-UHFFFAOYSA-N
XLogP2.99
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine (CID 87765498) is 5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine is COc1nc(Nc2cn(C3CCN(CCF)CC3)nc2C)ncc1Cl.
What is the InChIKey of 5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine?
The InChIKey is DNMBWXQLGPFZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN6O/c1-11-14(20-16-19-9-13(17)15(21-16)25-2)10-24(22-11)12-3-6-23(7-4-12)8-5-18/h9-10,12H,3-8H2,1-2H3,(H,19,20,21).
What are the key properties of 5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine?
5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine has a molecular weight of 368.84 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 87765498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).