4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine

C21H21ClFN5 — CID 175661551

IUPAC4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(F)cc2)c(C2CCCCN2Cc2ccc(Cl)cn2)n1
InChIInChI=1S/C21H21ClFN5/c22-15-6-9-17(25-11-15)13-28-10-2-1-3-19(28)20-18(12-26-21(24)27-20)14-4-7-16(23)8-5-14/h4-9,11-12,19H,1-3,10,13H2,(H2,24,26,27)
InChIKeyQDEBBFREFHXGCI-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.64
Rot. Bonds4

About 4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine

4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine (PubChem CID 175661551) has the molecular formula C21H21ClFN5 and a molecular weight of 397.89 g/mol. Its IUPAC name is 4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine
PubChem CID175661551
Molecular FormulaC21H21ClFN5
Molecular Weight397.89 g/mol
Exact Mass397.15
IUPAC Name4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(F)cc2)c(C2CCCCN2Cc2ccc(Cl)cn2)n1
InChIInChI=1S/C21H21ClFN5/c22-15-6-9-17(25-11-15)13-28-10-2-1-3-19(28)20-18(12-26-21(24)27-20)14-4-7-16(23)8-5-14/h4-9,11-12,19H,1-3,10,13H2,(H2,24,26,27)
InChIKeyQDEBBFREFHXGCI-UHFFFAOYSA-N
XLogP4.64
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine (CID 175661551) is 4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine is Nc1ncc(-c2ccc(F)cc2)c(C2CCCCN2Cc2ccc(Cl)cn2)n1.
What is the InChIKey of 4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine?
The InChIKey is QDEBBFREFHXGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5/c22-15-6-9-17(25-11-15)13-28-10-2-1-3-19(28)20-18(12-26-21(24)27-20)14-4-7-16(23)8-5-14/h4-9,11-12,19H,1-3,10,13H2,(H2,24,26,27).
What are the key properties of 4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine?
4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine has a molecular weight of 397.89 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 175661551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).