[1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol

C29H31N5O3 — CID 58548094

IUPAC[1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
SMILESCOc1cccc(-c2cnc(N3CCC(CO)CC3)nc2OC2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C29H31N5O3/c1-36-23-7-4-6-22(15-23)25-16-30-29(33-13-11-20(19-35)12-14-33)32-28(25)37-24-17-34(18-24)27-10-9-21-5-2-3-8-26(21)31-27/h2-10,15-16,20,24,35H,11-14,17-19H2,1H3
InChIKeyPKWBCOQGFPZXMI-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.18
Rot. Bonds7

About [1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol

[1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol (PubChem CID 58548094) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is [1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
PubChem CID58548094
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name[1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
SMILESCOc1cccc(-c2cnc(N3CCC(CO)CC3)nc2OC2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C29H31N5O3/c1-36-23-7-4-6-22(15-23)25-16-30-29(33-13-11-20(19-35)12-14-33)32-28(25)37-24-17-34(18-24)27-10-9-21-5-2-3-8-26(21)31-27/h2-10,15-16,20,24,35H,11-14,17-19H2,1H3
InChIKeyPKWBCOQGFPZXMI-UHFFFAOYSA-N
XLogP4.18
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol (CID 58548094) is [1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol is COc1cccc(-c2cnc(N3CCC(CO)CC3)nc2OC2CN(c3ccc4ccccc4n3)C2)c1.
What is the InChIKey of [1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
The InChIKey is PKWBCOQGFPZXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-36-23-7-4-6-22(15-23)25-16-30-29(33-13-11-20(19-35)12-14-33)32-28(25)37-24-17-34(18-24)27-10-9-21-5-2-3-8-26(21)31-27/h2-10,15-16,20,24,35H,11-14,17-19H2,1H3.
What are the key properties of [1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
[1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol has a molecular weight of 497.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-methoxyphenyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 58548094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).