methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

C25H31N9O2 — CID 155514207

IUPACmethyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C25H31N9O2/c1-32-16-19(15-27-32)29-24-30-22-8-3-17(14-26)13-21(22)23(31-24)28-18-4-6-20(7-5-18)33-9-11-34(12-10-33)25(35)36-2/h3,8,13,15-16,18,20H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)
InChIKeyDCSHSAZUNMHCER-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.09
Rot. Bonds5

About methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate (PubChem CID 155514207) has the molecular formula C25H31N9O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
PubChem CID155514207
Molecular FormulaC25H31N9O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Namemethyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C25H31N9O2/c1-32-16-19(15-27-32)29-24-30-22-8-3-17(14-26)13-21(22)23(31-24)28-18-4-6-20(7-5-18)33-9-11-34(12-10-33)25(35)36-2/h3,8,13,15-16,18,20H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)
InChIKeyDCSHSAZUNMHCER-UHFFFAOYSA-N
XLogP3.09
TPSA124.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate (CID 155514207) is methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate is COC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)cc34)CC2)CC1.
What is the InChIKey of methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is DCSHSAZUNMHCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2/c1-32-16-19(15-27-32)29-24-30-22-8-3-17(14-26)13-21(22)23(31-24)28-18-4-6-20(7-5-18)33-9-11-34(12-10-33)25(35)36-2/h3,8,13,15-16,18,20H,4-7,9-12H2,1-2H3,(H2,28,29,30,31).
What are the key properties of methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?
methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[6-cyano-2-[(1-methylpyrazol-4-yl)amino]quinazolin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 155514207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).