methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

C25H32N10O3 — CID 163201215

IUPACmethyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN([C@H]2CC[C@@H](Nc3nc(Nc4cnn(C)c4)nc4ccn(CC#N)c(=O)c34)CC2)CC1
InChIInChI=1S/C25H32N10O3/c1-32-16-18(15-27-32)29-24-30-20-7-9-34(10-8-26)23(36)21(20)22(31-24)28-17-3-5-19(6-4-17)33-11-13-35(14-12-33)25(37)38-2/h7,9,15-17,19H,3-6,10-14H2,1-2H3,(H2,28,29,30,31)/t17-,19+
InChIKeyHGLZLKIEOLRRSD-IZAXUBKRSA-N
MW520.60 g/mol
LogP1.90
Rot. Bonds6

About methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate (PubChem CID 163201215) has the molecular formula C25H32N10O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
PubChem CID163201215
Molecular FormulaC25H32N10O3
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC Namemethyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN([C@H]2CC[C@@H](Nc3nc(Nc4cnn(C)c4)nc4ccn(CC#N)c(=O)c34)CC2)CC1
InChIInChI=1S/C25H32N10O3/c1-32-16-18(15-27-32)29-24-30-20-7-9-34(10-8-26)23(36)21(20)22(31-24)28-17-3-5-19(6-4-17)33-11-13-35(14-12-33)25(37)38-2/h7,9,15-17,19H,3-6,10-14H2,1-2H3,(H2,28,29,30,31)/t17-,19+
InChIKeyHGLZLKIEOLRRSD-IZAXUBKRSA-N
XLogP1.90
TPSA146.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-Methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 163201216
6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 163201217
4-[(1-Methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one
CID 163201218
2-[[1-[(2R,4S)-1,2-dimethylpiperidin-4-yl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
CID 168285954
4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-(2H-triazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
CID 168287402
2-[[1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
CID 168290117
N,N-dimethyl-2-[4-[4-[[6-methyl-4-[(1-methylcyclopropyl)amino]-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetamide
CID 168291549
2-[[1-[1-[2-(Dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
CID 168291708
2-[[1-[(2S,4S)-1,2-dimethylpiperidin-4-yl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
CID 168292221
2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]-6-methyl-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
CID 168296393
Irak4-IN-11
CID 163409097
6-methyl-2-[[1-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]pyrazol-4-yl]amino]-4-[(1-methylcyclopropyl)amino]pyrido[4,3-d]pyrimidin-5-one
CID 168269745

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate (CID 163201215) is methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate is COC(=O)N1CCN([C@H]2CC[C@@H](Nc3nc(Nc4cnn(C)c4)nc4ccn(CC#N)c(=O)c34)CC2)CC1.
What is the InChIKey of methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is HGLZLKIEOLRRSD-IZAXUBKRSA-N. The full InChI is InChI=1S/C25H32N10O3/c1-32-16-18(15-27-32)29-24-30-20-7-9-34(10-8-26)23(36)21(20)22(31-24)28-17-3-5-19(6-4-17)33-11-13-35(14-12-33)25(37)38-2/h7,9,15-17,19H,3-6,10-14H2,1-2H3,(H2,28,29,30,31)/t17-,19+.
What are the key properties of methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?
methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 520.60 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxopyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 163201215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).