4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile

C24H30N6O2 — CID 130274669

IUPAC4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESN#Cc1ccc2ncnc(NC3CCC(N4CCN(C(=O)[C@@H]5CCCO5)CC4)CC3)c2c1
InChIInChI=1S/C24H30N6O2/c25-15-17-3-8-21-20(14-17)23(27-16-26-21)28-18-4-6-19(7-5-18)29-9-11-30(12-10-29)24(31)22-2-1-13-32-22/h3,8,14,16,18-19,22H,1-2,4-7,9-13H2,(H,26,27,28)/t18?,19?,22-/m0/s1
InChIKeyOHETZTXTIFMYSP-AJTFCVKESA-N
MW434.54 g/mol
LogP2.55
Rot. Bonds4

About 4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile

4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile (PubChem CID 130274669) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
PubChem CID130274669
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESN#Cc1ccc2ncnc(NC3CCC(N4CCN(C(=O)[C@@H]5CCCO5)CC4)CC3)c2c1
InChIInChI=1S/C24H30N6O2/c25-15-17-3-8-21-20(14-17)23(27-16-26-21)28-18-4-6-19(7-5-18)29-9-11-30(12-10-29)24(31)22-2-1-13-32-22/h3,8,14,16,18-19,22H,1-2,4-7,9-13H2,(H,26,27,28)/t18?,19?,22-/m0/s1
InChIKeyOHETZTXTIFMYSP-AJTFCVKESA-N
XLogP2.55
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile (CID 130274669) is 4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile is N#Cc1ccc2ncnc(NC3CCC(N4CCN(C(=O)[C@@H]5CCCO5)CC4)CC3)c2c1.
What is the InChIKey of 4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The InChIKey is OHETZTXTIFMYSP-AJTFCVKESA-N. The full InChI is InChI=1S/C24H30N6O2/c25-15-17-3-8-21-20(14-17)23(27-16-26-21)28-18-4-6-19(7-5-18)29-9-11-30(12-10-29)24(31)22-2-1-13-32-22/h3,8,14,16,18-19,22H,1-2,4-7,9-13H2,(H,26,27,28)/t18?,19?,22-/m0/s1.
What are the key properties of 4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile has a molecular weight of 434.54 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 130274669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).