2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide

C22H26N6O2 — CID 58082291

IUPAC2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide
SMILESCC(C)c1ncc(NC(=O)c2ccc3cnc(NC4CCC(O)CC4)nc3c2)cn1
InChIInChI=1S/C22H26N6O2/c1-13(2)20-23-11-17(12-24-20)26-21(30)14-3-4-15-10-25-22(28-19(15)9-14)27-16-5-7-18(29)8-6-16/h3-4,9-13,16,18,29H,5-8H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyGVRPETWNQFFNPR-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.51
Rot. Bonds5

About 2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide

2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide (PubChem CID 58082291) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide
PubChem CID58082291
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide
SMILESCC(C)c1ncc(NC(=O)c2ccc3cnc(NC4CCC(O)CC4)nc3c2)cn1
InChIInChI=1S/C22H26N6O2/c1-13(2)20-23-11-17(12-24-20)26-21(30)14-3-4-15-10-25-22(28-19(15)9-14)27-16-5-7-18(29)8-6-16/h3-4,9-13,16,18,29H,5-8H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyGVRPETWNQFFNPR-UHFFFAOYSA-N
XLogP3.51
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide 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-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide (CID 58082291) is 2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide is CC(C)c1ncc(NC(=O)c2ccc3cnc(NC4CCC(O)CC4)nc3c2)cn1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide?
The InChIKey is GVRPETWNQFFNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-13(2)20-23-11-17(12-24-20)26-21(30)14-3-4-15-10-25-22(28-19(15)9-14)27-16-5-7-18(29)8-6-16/h3-4,9-13,16,18,29H,5-8H2,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide?
2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide is sourced from PubChem (CID 58082291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).