(1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide

C18H26N6O3 — CID 163313889

IUPAC(1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCCc2cnn(C)c2)CC[C@H]1Nc1cc(=O)[nH]cn1
InChIInChI=1S/C18H26N6O3/c1-24-10-12(9-22-24)5-6-19-18(26)13-3-4-14(15(7-13)27-2)23-16-8-17(25)21-11-20-16/h8-11,13-15H,3-7H2,1-2H3,(H,19,26)(H2,20,21,23,25)/t13-,14+,15+/m0/s1
InChIKeyJSPVPJDLIULTBZ-RRFJBIMHSA-N
MW374.45 g/mol
LogP0.46
Rot. Bonds7

About (1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide

(1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide (PubChem CID 163313889) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is (1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide
PubChem CID163313889
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name(1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCCc2cnn(C)c2)CC[C@H]1Nc1cc(=O)[nH]cn1
InChIInChI=1S/C18H26N6O3/c1-24-10-12(9-22-24)5-6-19-18(26)13-3-4-14(15(7-13)27-2)23-16-8-17(25)21-11-20-16/h8-11,13-15H,3-7H2,1-2H3,(H,19,26)(H2,20,21,23,25)/t13-,14+,15+/m0/s1
InChIKeyJSPVPJDLIULTBZ-RRFJBIMHSA-N
XLogP0.46
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155940977
N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
CID 80682539
N-[(1R,2R,4S)-2-methoxy-4-(2-pyrazol-1-ylethylcarbamoyl)cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide
CID 162632981
9-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986416
(1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide
CID 157013381
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 106739794
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-piperidin-4-yloxyacetamide
CID 80682195
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyridin-3-ylethyl)cyclohexane-1-carboxamide
CID 135095882
1-ethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 72916628
(1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 157018626
N-[4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]cyclohexyl]oxolane-2-carboxamide
CID 169418153
(1S,3R,4R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methoxy-4-[(6-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxamide
CID 157017918

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide (CID 163313889) is (1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide is CO[C@@H]1C[C@@H](C(=O)NCCc2cnn(C)c2)CC[C@H]1Nc1cc(=O)[nH]cn1.
What is the InChIKey of (1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide?
The InChIKey is JSPVPJDLIULTBZ-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-24-10-12(9-22-24)5-6-19-18(26)13-3-4-14(15(7-13)27-2)23-16-8-17(25)21-11-20-16/h8-11,13-15H,3-7H2,1-2H3,(H,19,26)(H2,20,21,23,25)/t13-,14+,15+/m0/s1.
What are the key properties of (1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide?
(1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 163313889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).