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

C21H28N6O5 — CID 123477637

IUPAC4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
SMILESCn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)nc(C=O)c2C(=O)O)cn1
InChIInChI=1S/C21H28N6O5/c1-21(2,3)32-20(31)25-14-8-6-5-7-13(14)23-19-24-15(11-28)16(18(29)30)17(26-19)12-9-22-27(4)10-12/h9-11,13-14H,5-8H2,1-4H3,(H,25,31)(H,29,30)(H,23,24,26)/t13-,14+/m1/s1
InChIKeyMFFJDFFXWUGEOL-KGLIPLIRSA-N
MW444.49 g/mol
LogP2.64
Rot. Bonds6

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

4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid (PubChem CID 123477637) has the molecular formula C21H28N6O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
PubChem CID123477637
Molecular FormulaC21H28N6O5
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
SMILESCn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)nc(C=O)c2C(=O)O)cn1
InChIInChI=1S/C21H28N6O5/c1-21(2,3)32-20(31)25-14-8-6-5-7-13(14)23-19-24-15(11-28)16(18(29)30)17(26-19)12-9-22-27(4)10-12/h9-11,13-14H,5-8H2,1-4H3,(H,25,31)(H,29,30)(H,23,24,26)/t13-,14+/m1/s1
InChIKeyMFFJDFFXWUGEOL-KGLIPLIRSA-N
XLogP2.64
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
CID 86654705
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-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate
CID 71886712
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
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,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

Frequently Asked Questions

What is the IUPAC name of 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid (CID 123477637) is 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid is Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)nc(C=O)c2C(=O)O)cn1.
What is the InChIKey of 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid?
The InChIKey is MFFJDFFXWUGEOL-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H28N6O5/c1-21(2,3)32-20(31)25-14-8-6-5-7-13(14)23-19-24-15(11-28)16(18(29)30)17(26-19)12-9-22-27(4)10-12/h9-11,13-14H,5-8H2,1-4H3,(H,25,31)(H,29,30)(H,23,24,26)/t13-,14+/m1/s1.
What are the key properties of 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid?
4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 123477637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).