4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine

C22H30FN5 — CID 133115702

IUPAC4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCC(N[C@@H]3CCC[C@@H]3Cc3ccc(F)cc3)CC2)nc(N)n1
InChIInChI=1S/C22H30FN5/c1-15-13-21(27-22(24)25-15)28-11-9-19(10-12-28)26-20-4-2-3-17(20)14-16-5-7-18(23)8-6-16/h5-8,13,17,19-20,26H,2-4,9-12,14H2,1H3,(H2,24,25,27)/t17-,20-/m1/s1
InChIKeyNQBNAQQBETXERY-YLJYHZDGSA-N
MW383.52 g/mol
LogP3.48
Rot. Bonds5

About 4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine

4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 133115702) has the molecular formula C22H30FN5 and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine
PubChem CID133115702
Molecular FormulaC22H30FN5
Molecular Weight383.52 g/mol
Exact Mass383.25
IUPAC Name4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCC(N[C@@H]3CCC[C@@H]3Cc3ccc(F)cc3)CC2)nc(N)n1
InChIInChI=1S/C22H30FN5/c1-15-13-21(27-22(24)25-15)28-11-9-19(10-12-28)26-20-4-2-3-17(20)14-16-5-7-18(23)8-6-16/h5-8,13,17,19-20,26H,2-4,9-12,14H2,1H3,(H2,24,25,27)/t17-,20-/m1/s1
InChIKeyNQBNAQQBETXERY-YLJYHZDGSA-N
XLogP3.48
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine (CID 133115702) is 4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCC(N[C@@H]3CCC[C@@H]3Cc3ccc(F)cc3)CC2)nc(N)n1.
What is the InChIKey of 4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine?
The InChIKey is NQBNAQQBETXERY-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H30FN5/c1-15-13-21(27-22(24)25-15)28-11-9-19(10-12-28)26-20-4-2-3-17(20)14-16-5-7-18(23)8-6-16/h5-8,13,17,19-20,26H,2-4,9-12,14H2,1H3,(H2,24,25,27)/t17-,20-/m1/s1.
What are the key properties of 4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine?
4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 383.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino]piperidin-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 133115702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).