methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate

C22H27N7O4 — CID 146599487

IUPACmethyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)n2)CC1
InChIInChI=1S/C22H27N7O4/c1-32-22(31)15-3-5-16(6-4-15)29-14-18(20(26-29)27-9-11-33-12-10-27)25-21(30)17-13-24-28-8-2-7-23-19(17)28/h2,7-8,13-16H,3-6,9-12H2,1H3,(H,25,30)
InChIKeyKDWBFHHBBHCXKH-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.92
Rot. Bonds5

About methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate

methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 146599487) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID146599487
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Namemethyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)n2)CC1
InChIInChI=1S/C22H27N7O4/c1-32-22(31)15-3-5-16(6-4-15)29-14-18(20(26-29)27-9-11-33-12-10-27)25-21(30)17-13-24-28-8-2-7-23-19(17)28/h2,7-8,13-16H,3-6,9-12H2,1H3,(H,25,30)
InChIKeyKDWBFHHBBHCXKH-UHFFFAOYSA-N
XLogP1.92
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate (CID 146599487) is methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)n2)CC1.
What is the InChIKey of methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is KDWBFHHBBHCXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-32-22(31)15-3-5-16(6-4-15)29-14-18(20(26-29)27-9-11-33-12-10-27)25-21(30)17-13-24-28-8-2-7-23-19(17)28/h2,7-8,13-16H,3-6,9-12H2,1H3,(H,25,30).
What are the key properties of methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-morpholin-4-yl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146599487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).