3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide

C26H28N6O3 — CID 130270664

IUPAC3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1ccc(OC(C)C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
InChIInChI=1S/C26H28N6O3/c1-15(2)35-22-6-5-16(24(34)28-4)11-21(22)32-25-29-8-7-20(31-25)17-9-18(12-27)23-19(10-17)26(3,14-33)13-30-23/h5-11,15,30,33H,13-14H2,1-4H3,(H,28,34)(H,29,31,32)/t26-/m1/s1
InChIKeyMTYLWTUJDYRYMS-AREMUKBSSA-N
MW472.55 g/mol
LogP3.58
Rot. Bonds7

About 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide

3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide (PubChem CID 130270664) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide
PubChem CID130270664
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1ccc(OC(C)C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
InChIInChI=1S/C26H28N6O3/c1-15(2)35-22-6-5-16(24(34)28-4)11-21(22)32-25-29-8-7-20(31-25)17-9-18(12-27)23-19(10-17)26(3,14-33)13-30-23/h5-11,15,30,33H,13-14H2,1-4H3,(H,28,34)(H,29,31,32)/t26-/m1/s1
InChIKeyMTYLWTUJDYRYMS-AREMUKBSSA-N
XLogP3.58
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide 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 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide?
The IUPAC name of 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide (CID 130270664) is 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide is CNC(=O)c1ccc(OC(C)C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1.
What is the InChIKey of 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide?
The InChIKey is MTYLWTUJDYRYMS-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-15(2)35-22-6-5-16(24(34)28-4)11-21(22)32-25-29-8-7-20(31-25)17-9-18(12-27)23-19(10-17)26(3,14-33)13-30-23/h5-11,15,30,33H,13-14H2,1-4H3,(H,28,34)(H,29,31,32)/t26-/m1/s1.
What are the key properties of 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide?
3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide has a molecular weight of 472.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide is sourced from PubChem (CID 130270664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).