2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone

C30H38N6O2 — CID 11375738

IUPAC2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2ncnc3cnc(N4CCCC4)cc23)ccc1OC1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C30H38N6O2/c1-21-16-23(34-30-25-18-28(35-12-4-5-13-35)31-19-26(25)32-20-33-30)8-9-27(21)38-24-10-14-36(15-11-24)29(37)17-22-6-2-3-7-22/h8-9,16,18-20,22,24H,2-7,10-15,17H2,1H3,(H,32,33,34)
InChIKeyCPJKSFXSTFCIAZ-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.63
Rot. Bonds7

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

2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone (PubChem CID 11375738) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone
PubChem CID11375738
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2ncnc3cnc(N4CCCC4)cc23)ccc1OC1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C30H38N6O2/c1-21-16-23(34-30-25-18-28(35-12-4-5-13-35)31-19-26(25)32-20-33-30)8-9-27(21)38-24-10-14-36(15-11-24)29(37)17-22-6-2-3-7-22/h8-9,16,18-20,22,24H,2-7,10-15,17H2,1H3,(H,32,33,34)
InChIKeyCPJKSFXSTFCIAZ-UHFFFAOYSA-N
XLogP5.63
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone?
The IUPAC name of 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) is 2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone is Cc1cc(Nc2ncnc3cnc(N4CCCC4)cc23)ccc1OC1CCN(C(=O)CC2CCCC2)CC1.
What is the InChIKey of 2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone?
The InChIKey is CPJKSFXSTFCIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-21-16-23(34-30-25-18-28(35-12-4-5-13-35)31-19-26(25)32-20-33-30)8-9-27(21)38-24-10-14-36(15-11-24)29(37)17-22-6-2-3-7-22/h8-9,16,18-20,22,24H,2-7,10-15,17H2,1H3,(H,32,33,34).
What are the key properties of 2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone?
2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone has a molecular weight of 514.67 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 11375738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).