3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one

C23H29FN4O2 — CID 93296835

IUPAC3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)CCC1CCCC1
InChIInChI=1S/C23H29FN4O2/c1-17-15-27(11-12-28(17)23(29)10-9-18-5-2-3-6-18)21-14-22(26-16-25-21)30-20-8-4-7-19(24)13-20/h4,7-8,13-14,16-18H,2-3,5-6,9-12,15H2,1H3/t17-/m0/s1
InChIKeyMNOMPWJRCNWMLI-KRWDZBQOSA-N
MW412.51 g/mol
LogP4.42
Rot. Bonds6

About 3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one

3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 93296835) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
PubChem CID93296835
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)CCC1CCCC1
InChIInChI=1S/C23H29FN4O2/c1-17-15-27(11-12-28(17)23(29)10-9-18-5-2-3-6-18)21-14-22(26-16-25-21)30-20-8-4-7-19(24)13-20/h4,7-8,13-14,16-18H,2-3,5-6,9-12,15H2,1H3/t17-/m0/s1
InChIKeyMNOMPWJRCNWMLI-KRWDZBQOSA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one (CID 93296835) is 3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one is C[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)CCC1CCCC1.
What is the InChIKey of 3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is MNOMPWJRCNWMLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-17-15-27(11-12-28(17)23(29)10-9-18-5-2-3-6-18)21-14-22(26-16-25-21)30-20-8-4-7-19(24)13-20/h4,7-8,13-14,16-18H,2-3,5-6,9-12,15H2,1H3/t17-/m0/s1.
What are the key properties of 3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one?
3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 412.51 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 93296835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).