2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide

C26H29ClN6O3 — CID 175635722

IUPAC2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide
SMILESC[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1O)c1ccccn1
InChIInChI=1S/C26H29ClN6O3/c1-16(22-4-2-3-9-28-22)30-23(34)15-33-14-18-6-5-17(12-20(18)25(33)35)24-21(27)13-29-26(32-24)31-19-7-10-36-11-8-19/h2-6,9,12-13,16,19,25,35H,7-8,10-11,14-15H2,1H3,(H,30,34)(H,29,31,32)/t16-,25?/m1/s1
InChIKeyYUPGQEDNJLNCMQ-ZRTDVJLTSA-N
MW509.01 g/mol
LogP3.47
Rot. Bonds7

About 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide

2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide (PubChem CID 175635722) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide
PubChem CID175635722
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide
SMILESC[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1O)c1ccccn1
InChIInChI=1S/C26H29ClN6O3/c1-16(22-4-2-3-9-28-22)30-23(34)15-33-14-18-6-5-17(12-20(18)25(33)35)24-21(27)13-29-26(32-24)31-19-7-10-36-11-8-19/h2-6,9,12-13,16,19,25,35H,7-8,10-11,14-15H2,1H3,(H,30,34)(H,29,31,32)/t16-,25?/m1/s1
InChIKeyYUPGQEDNJLNCMQ-ZRTDVJLTSA-N
XLogP3.47
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide?
The IUPAC name of 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide (CID 175635722) is 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide.
What is the SMILES notation for 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide?
The canonical SMILES for 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide is C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1O)c1ccccn1.
What is the InChIKey of 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide?
The InChIKey is YUPGQEDNJLNCMQ-ZRTDVJLTSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-16(22-4-2-3-9-28-22)30-23(34)15-33-14-18-6-5-17(12-20(18)25(33)35)24-21(27)13-29-26(32-24)31-19-7-10-36-11-8-19/h2-6,9,12-13,16,19,25,35H,7-8,10-11,14-15H2,1H3,(H,30,34)(H,29,31,32)/t16-,25?/m1/s1.
What are the key properties of 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide?
2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide has a molecular weight of 509.01 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]acetamide is sourced from PubChem (CID 175635722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).