2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile

C23H28N8O — CID 118475320

IUPAC2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile
SMILESCn1cc(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3cc(C#N)ccc3n2)cn1
InChIInChI=1S/C23H28N8O/c1-30-15-18(14-25-30)27-23-28-21-7-2-16(13-24)12-20(21)22(29-23)26-17-3-5-19(6-4-17)31-8-10-32-11-9-31/h2,7,12,14-15,17,19H,3-6,8-11H2,1H3,(H2,26,27,28,29)
InChIKeyDSWXOCUROUTAFL-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.03
Rot. Bonds5

About 2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile

2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile (PubChem CID 118475320) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile
PubChem CID118475320
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile
SMILESCn1cc(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3cc(C#N)ccc3n2)cn1
InChIInChI=1S/C23H28N8O/c1-30-15-18(14-25-30)27-23-28-21-7-2-16(13-24)12-20(21)22(29-23)26-17-3-5-19(6-4-17)31-8-10-32-11-9-31/h2,7,12,14-15,17,19H,3-6,8-11H2,1H3,(H2,26,27,28,29)
InChIKeyDSWXOCUROUTAFL-UHFFFAOYSA-N
XLogP3.03
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile (CID 118475320) is 2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile is Cn1cc(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3cc(C#N)ccc3n2)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile?
The InChIKey is DSWXOCUROUTAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-30-15-18(14-25-30)27-23-28-21-7-2-16(13-24)12-20(21)22(29-23)26-17-3-5-19(6-4-17)31-8-10-32-11-9-31/h2,7,12,14-15,17,19H,3-6,8-11H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile?
2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile has a molecular weight of 432.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)amino]-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 118475320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).