4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile

C20H25N5O2S — CID 130274769

IUPAC4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCS(=O)(=O)C1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)C1
InChIInChI=1S/C20H25N5O2S/c1-28(26,27)17-8-9-25(12-17)16-5-3-15(4-6-16)24-20-18-10-14(11-21)2-7-19(18)22-13-23-20/h2,7,10,13,15-17H,3-6,8-9,12H2,1H3,(H,22,23,24)
InChIKeySOIXETGXOHKSDP-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.34
Rot. Bonds4

About 4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile

4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile (PubChem CID 130274769) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
PubChem CID130274769
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCS(=O)(=O)C1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)C1
InChIInChI=1S/C20H25N5O2S/c1-28(26,27)17-8-9-25(12-17)16-5-3-15(4-6-16)24-20-18-10-14(11-21)2-7-19(18)22-13-23-20/h2,7,10,13,15-17H,3-6,8-9,12H2,1H3,(H,22,23,24)
InChIKeySOIXETGXOHKSDP-UHFFFAOYSA-N
XLogP2.34
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile (CID 130274769) is 4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile is CS(=O)(=O)C1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)C1.
What is the InChIKey of 4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The InChIKey is SOIXETGXOHKSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-28(26,27)17-8-9-25(12-17)16-5-3-15(4-6-16)24-20-18-10-14(11-21)2-7-19(18)22-13-23-20/h2,7,10,13,15-17H,3-6,8-9,12H2,1H3,(H,22,23,24).
What are the key properties of 4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile has a molecular weight of 399.52 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 130274769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).