[4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone

C28H33ClN6O2 — CID 11226183

IUPAC[4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCC(Oc2ccc(Nc3ncnc4cnc(N5CCCC5)cc34)cc2Cl)CC1
InChIInChI=1S/C28H33ClN6O2/c29-23-15-20(33-27-22-16-26(34-11-3-4-12-34)30-17-24(22)31-18-32-27)7-8-25(23)37-21-9-13-35(14-10-21)28(36)19-5-1-2-6-19/h7-8,15-19,21H,1-6,9-14H2,(H,31,32,33)
InChIKeyUBBPGDKWCDTENP-UHFFFAOYSA-N
MW521.07 g/mol
LogP5.58
Rot. Bonds6

About [4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone

[4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone (PubChem CID 11226183) has the molecular formula C28H33ClN6O2 and a molecular weight of 521.07 g/mol. Its IUPAC name is [4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone
PubChem CID11226183
Molecular FormulaC28H33ClN6O2
Molecular Weight521.07 g/mol
Exact Mass520.24
IUPAC Name[4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCC(Oc2ccc(Nc3ncnc4cnc(N5CCCC5)cc34)cc2Cl)CC1
InChIInChI=1S/C28H33ClN6O2/c29-23-15-20(33-27-22-16-26(34-11-3-4-12-34)30-17-24(22)31-18-32-27)7-8-25(23)37-21-9-13-35(14-10-21)28(36)19-5-1-2-6-19/h7-8,15-19,21H,1-6,9-14H2,(H,31,32,33)
InChIKeyUBBPGDKWCDTENP-UHFFFAOYSA-N
XLogP5.58
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.07
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopentyl-[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]methanone
CID 11752667
2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone
CID 11375738
cyclopentyl-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]methanone
CID 11306395
[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 69054200
N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 69053722
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484679
4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 90789925
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484767
N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484681
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 68670017
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484707
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone (CID 11226183) is [4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CCC(Oc2ccc(Nc3ncnc4cnc(N5CCCC5)cc34)cc2Cl)CC1.
What is the InChIKey of [4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone?
The InChIKey is UBBPGDKWCDTENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2/c29-23-15-20(33-27-22-16-26(34-11-3-4-12-34)30-17-24(22)31-18-32-27)7-8-25(23)37-21-9-13-35(14-10-21)28(36)19-5-1-2-6-19/h7-8,15-19,21H,1-6,9-14H2,(H,31,32,33).
What are the key properties of [4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone?
[4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone has a molecular weight of 521.07 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 11226183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).