2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol

C29H32N8O2 — CID 177381743

IUPAC2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6C[C@@H]7C[C@H]6CO7)ncc5c4)n3)cn2)CC1
InChIInChI=1S/C29H32N8O2/c38-12-11-36-9-6-19(7-10-36)25-4-2-22(16-31-25)33-28-30-8-5-27(34-28)20-1-3-26-21(13-20)15-32-29(35-26)37-17-24-14-23(37)18-39-24/h1-5,8,13,15-16,19,23-24,38H,6-7,9-12,14,17-18H2,(H,30,33,34)/t23-,24-/m0/s1
InChIKeyYZVSEVMXAIJHKO-ZEQRLZLVSA-N
MW524.63 g/mol
LogP3.37
Rot. Bonds7

About 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol

2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol (PubChem CID 177381743) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol
PubChem CID177381743
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC Name2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6C[C@@H]7C[C@H]6CO7)ncc5c4)n3)cn2)CC1
InChIInChI=1S/C29H32N8O2/c38-12-11-36-9-6-19(7-10-36)25-4-2-22(16-31-25)33-28-30-8-5-27(34-28)20-1-3-26-21(13-20)15-32-29(35-26)37-17-24-14-23(37)18-39-24/h1-5,8,13,15-16,19,23-24,38H,6-7,9-12,14,17-18H2,(H,30,33,34)/t23-,24-/m0/s1
InChIKeyYZVSEVMXAIJHKO-ZEQRLZLVSA-N
XLogP3.37
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-(2-aminopyrimidin-5-yl)-2-morpholinopyrimidin-4-yl)quinolin-3-amine
CID 23630332
n-(6-(6-Aminopyridin-3-yl)-2-morpholinopyrimidin-4-yl)quinolin-3-amine
CID 53321409
5-[2-Morpholin-4-yl-6-(quinolin-3-ylamino)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 59507597
N-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine
CID 59507919
US9969749, Example 5-26
CID 121266090
1-[4-[4-Morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea
CID 52942879
N-[6-[2-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine
CID 53317513
N-(2-morpholino-6-(pyrazin-2-yl)pyrimidin-4-yl)quinolin-3-amine
CID 53320103
N-(6-(5-aminopyrazin-2-yl)-2-morpholinopyrimidin-4-yl)quinolin-3-amine
CID 53320104
N-(2-morpholino-6-(pyridin-3-yl)pyrimidin-4-yl)quinolin-3-amine
CID 53324065
N-(2-morpholino-4,5''-bipyrimidin-6-yl)quinolin-3-amine
CID 53324066
N-[6-[2-(dimethylamino)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine
CID 53326636

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol (CID 177381743) is 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol is OCCN1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6C[C@@H]7C[C@H]6CO7)ncc5c4)n3)cn2)CC1.
What is the InChIKey of 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol?
The InChIKey is YZVSEVMXAIJHKO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H32N8O2/c38-12-11-36-9-6-19(7-10-36)25-4-2-22(16-31-25)33-28-30-8-5-27(34-28)20-1-3-26-21(13-20)15-32-29(35-26)37-17-24-14-23(37)18-39-24/h1-5,8,13,15-16,19,23-24,38H,6-7,9-12,14,17-18H2,(H,30,33,34)/t23-,24-/m0/s1.
What are the key properties of 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol?
2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol has a molecular weight of 524.63 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]quinazolin-6-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 177381743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).