2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide

C29H33ClN6O5 — CID 175637238

IUPAC2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide
SMILESCOc1ccc2c(c1)C(NC(=O)CN(C)Cc1ncc(-c3nc(NC4CCOCC4)ncc3Cl)cc1C=O)C(O)C2
InChIInChI=1S/C29H33ClN6O5/c1-36(15-26(39)34-28-22-11-21(40-2)4-3-17(22)10-25(28)38)14-24-19(16-37)9-18(12-31-24)27-23(30)13-32-29(35-27)33-20-5-7-41-8-6-20/h3-4,9,11-13,16,20,25,28,38H,5-8,10,14-15H2,1-2H3,(H,34,39)(H,32,33,35)
InChIKeyOZYUEIDTYUUMOV-UHFFFAOYSA-N
MW581.07 g/mol
LogP2.81
Rot. Bonds10

About 2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide

2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide (PubChem CID 175637238) has the molecular formula C29H33ClN6O5 and a molecular weight of 581.07 g/mol. Its IUPAC name is 2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide
PubChem CID175637238
Molecular FormulaC29H33ClN6O5
Molecular Weight581.07 g/mol
Exact Mass580.22
IUPAC Name2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide
SMILESCOc1ccc2c(c1)C(NC(=O)CN(C)Cc1ncc(-c3nc(NC4CCOCC4)ncc3Cl)cc1C=O)C(O)C2
InChIInChI=1S/C29H33ClN6O5/c1-36(15-26(39)34-28-22-11-21(40-2)4-3-17(22)10-25(28)38)14-24-19(16-37)9-18(12-31-24)27-23(30)13-32-29(35-27)33-20-5-7-41-8-6-20/h3-4,9,11-13,16,20,25,28,38H,5-8,10,14-15H2,1-2H3,(H,34,39)(H,32,33,35)
InChIKeyOZYUEIDTYUUMOV-UHFFFAOYSA-N
XLogP2.81
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.07
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)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-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide?
The IUPAC name of 2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide (CID 175637238) is 2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide.
What is the SMILES notation for 2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide?
The canonical SMILES for 2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide is COc1ccc2c(c1)C(NC(=O)CN(C)Cc1ncc(-c3nc(NC4CCOCC4)ncc3Cl)cc1C=O)C(O)C2.
What is the InChIKey of 2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide?
The InChIKey is OZYUEIDTYUUMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O5/c1-36(15-26(39)34-28-22-11-21(40-2)4-3-17(22)10-25(28)38)14-24-19(16-37)9-18(12-31-24)27-23(30)13-32-29(35-27)33-20-5-7-41-8-6-20/h3-4,9,11-13,16,20,25,28,38H,5-8,10,14-15H2,1-2H3,(H,34,39)(H,32,33,35).
What are the key properties of 2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide?
2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide has a molecular weight of 581.07 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-formyl-2-pyridinyl]methyl-methylamino]-N-(2-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide is sourced from PubChem (CID 175637238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).