[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C27H27N5O2 — CID 1261625

IUPAC[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)Oc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1
InChIInChI=1S/C27H27N5O2/c1-19(2)34-21-8-5-7-20(17-21)25-18-23(22-9-3-4-10-24(22)30-25)26(33)31-13-15-32(16-14-31)27-28-11-6-12-29-27/h3-12,17-19H,13-16H2,1-2H3
InChIKeyFDCCMUKSOCWHDA-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.44
Rot. Bonds5

About [2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 1261625) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is [2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID1261625
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)Oc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1
InChIInChI=1S/C27H27N5O2/c1-19(2)34-21-8-5-7-20(17-21)25-18-23(22-9-3-4-10-24(22)30-25)26(33)31-13-15-32(16-14-31)27-28-11-6-12-29-27/h3-12,17-19H,13-16H2,1-2H3
InChIKeyFDCCMUKSOCWHDA-UHFFFAOYSA-N
XLogP4.44
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 1261625) is [2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC(C)Oc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1.
What is the InChIKey of [2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is FDCCMUKSOCWHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-19(2)34-21-8-5-7-20(17-21)25-18-23(22-9-3-4-10-24(22)30-25)26(33)31-13-15-32(16-14-31)27-28-11-6-12-29-27/h3-12,17-19H,13-16H2,1-2H3.
What are the key properties of [2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 453.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-propan-2-yloxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1261625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).