4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile

C18H23N7O — CID 10132772

IUPAC4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cncnc1NC1CCC(NCC(=O)N2CCC[C@H]2C#N)CC1
InChIInChI=1S/C18H23N7O/c19-8-13-10-21-12-23-18(13)24-15-5-3-14(4-6-15)22-11-17(26)25-7-1-2-16(25)9-20/h10,12,14-16,22H,1-7,11H2,(H,21,23,24)/t14?,15?,16-/m0/s1
InChIKeyKMDWAFQLRMZJOB-GPANFISMSA-N
MW353.43 g/mol
LogP1.18
Rot. Bonds5

About 4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile

4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 10132772) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID10132772
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cncnc1NC1CCC(NCC(=O)N2CCC[C@H]2C#N)CC1
InChIInChI=1S/C18H23N7O/c19-8-13-10-21-12-23-18(13)24-15-5-3-14(4-6-15)22-11-17(26)25-7-1-2-16(25)9-20/h10,12,14-16,22H,1-7,11H2,(H,21,23,24)/t14?,15?,16-/m0/s1
InChIKeyKMDWAFQLRMZJOB-GPANFISMSA-N
XLogP1.18
TPSA117.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile (CID 10132772) is 4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile is N#Cc1cncnc1NC1CCC(NCC(=O)N2CCC[C@H]2C#N)CC1.
What is the InChIKey of 4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is KMDWAFQLRMZJOB-GPANFISMSA-N. The full InChI is InChI=1S/C18H23N7O/c19-8-13-10-21-12-23-18(13)24-15-5-3-14(4-6-15)22-11-17(26)25-7-1-2-16(25)9-20/h10,12,14-16,22H,1-7,11H2,(H,21,23,24)/t14?,15?,16-/m0/s1.
What are the key properties of 4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile?
4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 10132772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).