tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate

C27H36N6O4 — CID 137066394

IUPACtert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(NC(=O)NC5CCCCC5)cccc4nn23)CC1
InChIInChI=1S/C27H36N6O4/c1-27(2,3)37-26(36)32-14-12-17(13-15-32)21-16-22(34)30-24-23-19(10-7-11-20(23)31-33(21)24)29-25(35)28-18-8-5-4-6-9-18/h7,10-11,16-18H,4-6,8-9,12-15H2,1-3H3,(H,30,34)(H2,28,29,35)
InChIKeyXYTRMXXIGHDSKG-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (PubChem CID 137066394) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
PubChem CID137066394
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Nametert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(NC(=O)NC5CCCCC5)cccc4nn23)CC1
InChIInChI=1S/C27H36N6O4/c1-27(2,3)37-26(36)32-14-12-17(13-15-32)21-16-22(34)30-24-23-19(10-7-11-20(23)31-33(21)24)29-25(35)28-18-8-5-4-6-9-18/h7,10-11,16-18H,4-6,8-9,12-15H2,1-3H3,(H,30,34)(H2,28,29,35)
InChIKeyXYTRMXXIGHDSKG-UHFFFAOYSA-N
XLogP4.74
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[10-(tert-butylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137054009
tert-butyl 4-[2-oxo-10-(pyridine-2-carbonylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053819
4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid
CID 137054001
tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053894
tert-butyl 4-[10-[(6-methoxypyridine-3-carbonyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053820
tert-butyl 4-[10-[(3-nitrobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053997
tert-butyl 4-[10-[(5-cyano-2-pyridinyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 145178239
tert-butyl 4-[10-(dimethylcarbamoyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066334
tert-butyl 4-[10-[(5-fluoro-1,2-dihydropyridin-2-yl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066344
tert-butyl 4-(2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962861
tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 136962702
tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-6-yl)piperidine-1-carboxylate
CID 136962650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (CID 137066394) is tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(NC(=O)NC5CCCCC5)cccc4nn23)CC1.
What is the InChIKey of tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The InChIKey is XYTRMXXIGHDSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-27(2,3)37-26(36)32-14-12-17(13-15-32)21-16-22(34)30-24-23-19(10-7-11-20(23)31-33(21)24)29-25(35)28-18-8-5-4-6-9-18/h7,10-11,16-18H,4-6,8-9,12-15H2,1-3H3,(H,30,34)(H2,28,29,35).
What are the key properties of tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137066394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).