2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide

C21H26N6O2 — CID 58082595

IUPAC2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide
SMILESCC(Cn1cccn1)NC(=O)c1cccc2cnc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C21H26N6O2/c1-14(13-27-11-3-10-23-27)24-20(29)18-5-2-4-15-12-22-21(26-19(15)18)25-16-6-8-17(28)9-7-16/h2-5,10-12,14,16-17,28H,6-9,13H2,1H3,(H,24,29)(H,22,25,26)
InChIKeySGDUBGQLERSCGD-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.36
Rot. Bonds6

About 2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide

2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide (PubChem CID 58082595) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide
PubChem CID58082595
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide
SMILESCC(Cn1cccn1)NC(=O)c1cccc2cnc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C21H26N6O2/c1-14(13-27-11-3-10-23-27)24-20(29)18-5-2-4-15-12-22-21(26-19(15)18)25-16-6-8-17(28)9-7-16/h2-5,10-12,14,16-17,28H,6-9,13H2,1H3,(H,24,29)(H,22,25,26)
InChIKeySGDUBGQLERSCGD-UHFFFAOYSA-N
XLogP2.36
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide (CID 58082595) is 2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide is CC(Cn1cccn1)NC(=O)c1cccc2cnc(NC3CCC(O)CC3)nc12.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide?
The InChIKey is SGDUBGQLERSCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14(13-27-11-3-10-23-27)24-20(29)18-5-2-4-15-12-22-21(26-19(15)18)25-16-6-8-17(28)9-7-16/h2-5,10-12,14,16-17,28H,6-9,13H2,1H3,(H,24,29)(H,22,25,26).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide?
2-[(4-hydroxycyclohexyl)amino]-N-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.36, 6 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-(1-pyrazol-1-ylpropan-2-yl)quinazoline-8-carboxamide is sourced from PubChem (CID 58082595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).