N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide

C22H28N6O2 — CID 58082639

IUPACN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide
SMILESCc1c(C(C)NC(=O)c2cccc3cnc(NC4CCC(O)CC4)nc23)cnn1C
InChIInChI=1S/C22H28N6O2/c1-13(19-12-24-28(3)14(19)2)25-21(30)18-6-4-5-15-11-23-22(27-20(15)18)26-16-7-9-17(29)10-8-16/h4-6,11-13,16-17,29H,7-10H2,1-3H3,(H,25,30)(H,23,26,27)
InChIKeyYUTDUFKVHPGRCD-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.88
Rot. Bonds5

About N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide (PubChem CID 58082639) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide
PubChem CID58082639
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide
SMILESCc1c(C(C)NC(=O)c2cccc3cnc(NC4CCC(O)CC4)nc23)cnn1C
InChIInChI=1S/C22H28N6O2/c1-13(19-12-24-28(3)14(19)2)25-21(30)18-6-4-5-15-11-23-22(27-20(15)18)26-16-7-9-17(29)10-8-16/h4-6,11-13,16-17,29H,7-10H2,1-3H3,(H,25,30)(H,23,26,27)
InChIKeyYUTDUFKVHPGRCD-UHFFFAOYSA-N
XLogP2.88
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide?
The IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide (CID 58082639) is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide?
The canonical SMILES for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide is Cc1c(C(C)NC(=O)c2cccc3cnc(NC4CCC(O)CC4)nc23)cnn1C.
What is the InChIKey of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide?
The InChIKey is YUTDUFKVHPGRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-13(19-12-24-28(3)14(19)2)25-21(30)18-6-4-5-15-11-23-22(27-20(15)18)26-16-7-9-17(29)10-8-16/h4-6,11-13,16-17,29H,7-10H2,1-3H3,(H,25,30)(H,23,26,27).
What are the key properties of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide?
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide is sourced from PubChem (CID 58082639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).