2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile

C22H26N6O2 — CID 123763380

IUPAC2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESCOCCn1cc(Nc2nccc(C3=CC(C#N)=C(OCC4CCC4)CC3)n2)cn1
InChIInChI=1S/C22H26N6O2/c1-29-10-9-28-14-19(13-25-28)26-22-24-8-7-20(27-22)17-5-6-21(18(11-17)12-23)30-15-16-3-2-4-16/h7-8,11,13-14,16H,2-6,9-10,15H2,1H3,(H,24,26,27)
InChIKeyKVHDFFVKOZKAKS-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.83
Rot. Bonds9

About 2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile

2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 123763380) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID123763380
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESCOCCn1cc(Nc2nccc(C3=CC(C#N)=C(OCC4CCC4)CC3)n2)cn1
InChIInChI=1S/C22H26N6O2/c1-29-10-9-28-14-19(13-25-28)26-22-24-8-7-20(27-22)17-5-6-21(18(11-17)12-23)30-15-16-3-2-4-16/h7-8,11,13-14,16H,2-6,9-10,15H2,1H3,(H,24,26,27)
InChIKeyKVHDFFVKOZKAKS-UHFFFAOYSA-N
XLogP3.83
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(cyclohexylmethoxy)-5-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 175805479
4-N-benzyl-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 175733728
2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carbonitrile
CID 60967015
N-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162663326
6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carbonitrile
CID 60968027
2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914277
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139252
5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158990327
3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile
CID 81293517
N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine
CID 60967013
tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate
CID 89429089
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139701

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 123763380) is 2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile is COCCn1cc(Nc2nccc(C3=CC(C#N)=C(OCC4CCC4)CC3)n2)cn1.
What is the InChIKey of 2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is KVHDFFVKOZKAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-29-10-9-28-14-19(13-25-28)26-22-24-8-7-20(27-22)17-5-6-21(18(11-17)12-23)30-15-16-3-2-4-16/h7-8,11,13-14,16H,2-6,9-10,15H2,1H3,(H,24,26,27).
What are the key properties of 2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?
2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 406.49 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 123763380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).