N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride

C18H26ClN5O4 — CID 155972572

IUPACN-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)NCCO)C[C@H]1NC(=O)c1cnn2cc(C)cnc12.Cl
InChIInChI=1S/C18H25N5O4.ClH/c1-11-8-20-16-13(9-21-23(16)10-11)18(26)22-14-7-12(3-4-15(14)27-2)17(25)19-5-6-24;/h8-10,12,14-15,24H,3-7H2,1-2H3,(H,19,25)(H,22,26);1H/t12-,14+,15+;/m0./s1
InChIKeyRETSWYWAEXJNTI-SQFLUBDYSA-N
MW411.89 g/mol
LogP0.48
Rot. Bonds6

About N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride

N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride (PubChem CID 155972572) has the molecular formula C18H26ClN5O4 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
PubChem CID155972572
Molecular FormulaC18H26ClN5O4
Molecular Weight411.89 g/mol
Exact Mass411.17
IUPAC NameN-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)NCCO)C[C@H]1NC(=O)c1cnn2cc(C)cnc12.Cl
InChIInChI=1S/C18H25N5O4.ClH/c1-11-8-20-16-13(9-21-23(16)10-11)18(26)22-14-7-12(3-4-15(14)27-2)17(25)19-5-6-24;/h8-10,12,14-15,24H,3-7H2,1-2H3,(H,19,25)(H,22,26);1H/t12-,14+,15+;/m0./s1
InChIKeyRETSWYWAEXJNTI-SQFLUBDYSA-N
XLogP0.48
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride (CID 155972572) is N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride is CO[C@@H]1CC[C@H](C(=O)NCCO)C[C@H]1NC(=O)c1cnn2cc(C)cnc12.Cl.
What is the InChIKey of N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?
The InChIKey is RETSWYWAEXJNTI-SQFLUBDYSA-N. The full InChI is InChI=1S/C18H25N5O4.ClH/c1-11-8-20-16-13(9-21-23(16)10-11)18(26)22-14-7-12(3-4-15(14)27-2)17(25)19-5-6-24;/h8-10,12,14-15,24H,3-7H2,1-2H3,(H,19,25)(H,22,26);1H/t12-,14+,15+;/m0./s1.
What are the key properties of N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?
N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride has a molecular weight of 411.89 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(2-hydroxyethylcarbamoyl)-2-methoxycyclohexyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 155972572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).