4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile

C25H31N9O — CID 155549965

IUPAC4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile
SMILESCC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C25H31N9O/c1-17(35)33-9-11-34(12-10-33)21-6-4-19(5-7-21)28-24-22-13-18(14-26)3-8-23(22)30-25(31-24)29-20-15-27-32(2)16-20/h3,8,13,15-16,19,21H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)
InChIKeyCTSVTSJXHVVWIT-UHFFFAOYSA-N
MW473.59 g/mol
LogP2.87
Rot. Bonds5

About 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile

4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile (PubChem CID 155549965) has the molecular formula C25H31N9O and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile
PubChem CID155549965
Molecular FormulaC25H31N9O
Molecular Weight473.59 g/mol
Exact Mass473.27
IUPAC Name4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile
SMILESCC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C25H31N9O/c1-17(35)33-9-11-34(12-10-33)21-6-4-19(5-7-21)28-24-22-13-18(14-26)3-8-23(22)30-25(31-24)29-20-15-27-32(2)16-20/h3,8,13,15-16,19,21H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)
InChIKeyCTSVTSJXHVVWIT-UHFFFAOYSA-N
XLogP2.87
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile (CID 155549965) is 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile is CC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)cc34)CC2)CC1.
What is the InChIKey of 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile?
The InChIKey is CTSVTSJXHVVWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O/c1-17(35)33-9-11-34(12-10-33)21-6-4-19(5-7-21)28-24-22-13-18(14-26)3-8-23(22)30-25(31-24)29-20-15-27-32(2)16-20/h3,8,13,15-16,19,21H,4-7,9-12H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile?
4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile has a molecular weight of 473.59 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 155549965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).