4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile

C20H25N5O — CID 121255026

IUPAC4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCC1(Nc2ncnc3ccc(C#N)cc23)CCC(N2CCC(O)C2)CC1
InChIInChI=1S/C20H25N5O/c1-20(7-4-15(5-8-20)25-9-6-16(26)12-25)24-19-17-10-14(11-21)2-3-18(17)22-13-23-19/h2-3,10,13,15-16,26H,4-9,12H2,1H3,(H,22,23,24)
InChIKeyMVGREVIJIUPMKE-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.68
Rot. Bonds3

About 4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile

4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile (PubChem CID 121255026) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile
PubChem CID121255026
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCC1(Nc2ncnc3ccc(C#N)cc23)CCC(N2CCC(O)C2)CC1
InChIInChI=1S/C20H25N5O/c1-20(7-4-15(5-8-20)25-9-6-16(26)12-25)24-19-17-10-14(11-21)2-3-18(17)22-13-23-19/h2-3,10,13,15-16,26H,4-9,12H2,1H3,(H,22,23,24)
InChIKeyMVGREVIJIUPMKE-UHFFFAOYSA-N
XLogP2.68
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile (CID 121255026) is 4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile is CC1(Nc2ncnc3ccc(C#N)cc23)CCC(N2CCC(O)C2)CC1.
What is the InChIKey of 4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile?
The InChIKey is MVGREVIJIUPMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-20(7-4-15(5-8-20)25-9-6-16(26)12-25)24-19-17-10-14(11-21)2-3-18(17)22-13-23-19/h2-3,10,13,15-16,26H,4-9,12H2,1H3,(H,22,23,24).
What are the key properties of 4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile?
4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 121255026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).