2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile

C22H31N9O2 — CID 155270486

IUPAC2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile
SMILESCN1CCC(n2cc(Nc3ncc(C#N)c(NCCCN4CCCOCC4=O)n3)cn2)CC1
InChIInChI=1S/C22H31N9O2/c1-29-9-4-19(5-10-29)31-15-18(14-26-31)27-22-25-13-17(12-23)21(28-22)24-6-2-7-30-8-3-11-33-16-20(30)32/h13-15,19H,2-11,16H2,1H3,(H2,24,25,27,28)
InChIKeyYJPNWIGEHPWKQK-UHFFFAOYSA-N
MW453.55 g/mol
LogP1.61
Rot. Bonds8

About 2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile

2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile (PubChem CID 155270486) has the molecular formula C22H31N9O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile
PubChem CID155270486
Molecular FormulaC22H31N9O2
Molecular Weight453.55 g/mol
Exact Mass453.26
IUPAC Name2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile
SMILESCN1CCC(n2cc(Nc3ncc(C#N)c(NCCCN4CCCOCC4=O)n3)cn2)CC1
InChIInChI=1S/C22H31N9O2/c1-29-9-4-19(5-10-29)31-15-18(14-26-31)27-22-25-13-17(12-23)21(28-22)24-6-2-7-30-8-3-11-33-16-20(30)32/h13-15,19H,2-11,16H2,1H3,(H2,24,25,27,28)
InChIKeyYJPNWIGEHPWKQK-UHFFFAOYSA-N
XLogP1.61
TPSA124.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile
CID 155270190
4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155270196
4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155270527
4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155270098
4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155270441
1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one
CID 155270186
4-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270101
4-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270317
4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155269798
1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981
1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900774
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile (CID 155270486) is 2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile is CN1CCC(n2cc(Nc3ncc(C#N)c(NCCCN4CCCOCC4=O)n3)cn2)CC1.
What is the InChIKey of 2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile?
The InChIKey is YJPNWIGEHPWKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O2/c1-29-9-4-19(5-10-29)31-15-18(14-26-31)27-22-25-13-17(12-23)21(28-22)24-6-2-7-30-8-3-11-33-16-20(30)32/h13-15,19H,2-11,16H2,1H3,(H2,24,25,27,28).
What are the key properties of 2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile?
2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile has a molecular weight of 453.55 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155270486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).