methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate

C22H30N6O5 — CID 86654705

IUPACmethyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C=O)nc(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cnn(C)c1
InChIInChI=1S/C22H30N6O5/c1-22(2,3)33-21(31)26-15-9-7-6-8-14(15)24-20-25-16(12-29)17(19(30)32-5)18(27-20)13-10-23-28(4)11-13/h10-12,14-15H,6-9H2,1-5H3,(H,26,31)(H,24,25,27)/t14-,15+/m1/s1
InChIKeyLFFXBAMLBKLZGP-CABCVRRESA-N
MW458.52 g/mol
LogP2.72
Rot. Bonds6

About methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate

methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate (PubChem CID 86654705) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
PubChem CID86654705
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Namemethyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C=O)nc(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cnn(C)c1
InChIInChI=1S/C22H30N6O5/c1-22(2,3)33-21(31)26-15-9-7-6-8-14(15)24-20-25-16(12-29)17(19(30)32-5)18(27-20)13-10-23-28(4)11-13/h10-12,14-15H,6-9H2,1-5H3,(H,26,31)(H,24,25,27)/t14-,15+/m1/s1
InChIKeyLFFXBAMLBKLZGP-CABCVRRESA-N
XLogP2.72
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate with MolForge

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Related Compounds

4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
CID 123477637
tert-butyl N-[2-[(1-methylpyrazol-4-yl)methylamino]cyclopentyl]carbamate
CID 104844685
tert-butyl N-[(1S,2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]cyclopentyl]carbamate
CID 99604197
tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
CID 67238656
methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 118281756
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate
CID 71886712
tert-butyl N-[(1S,2R)-2-[(2-methylpyrazol-3-yl)methylamino]cyclopentyl]carbamate
CID 99599015
tert-butyl N-[2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]cyclopentyl]carbamate
CID 103917664
tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570

Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate (CID 86654705) is methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate is COC(=O)c1c(C=O)nc(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cnn(C)c1.
What is the InChIKey of methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
The InChIKey is LFFXBAMLBKLZGP-CABCVRRESA-N. The full InChI is InChI=1S/C22H30N6O5/c1-22(2,3)33-21(31)26-15-9-7-6-8-14(15)24-20-25-16(12-29)17(19(30)32-5)18(27-20)13-10-23-28(4)11-13/h10-12,14-15H,6-9H2,1-5H3,(H,26,31)(H,24,25,27)/t14-,15+/m1/s1.
What are the key properties of methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 86654705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).