5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C26H31N7O2 — CID 71099857

IUPAC5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOC[C@@H]1CCCN1c1cc(NC2CCOCC2)n2nc(-c3nc4ccccc4nc3C)cc2n1
InChIInChI=1S/C26H31N7O2/c1-17-26(29-21-8-4-3-7-20(21)27-17)22-14-24-30-23(32-11-5-6-19(32)16-34-2)15-25(33(24)31-22)28-18-9-12-35-13-10-18/h3-4,7-8,14-15,18-19,28H,5-6,9-13,16H2,1-2H3/t19-/m0/s1
InChIKeyJYTATZWZRYRWNG-IBGZPJMESA-N
MW473.58 g/mol
LogP3.85
Rot. Bonds6

About 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71099857) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71099857
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOC[C@@H]1CCCN1c1cc(NC2CCOCC2)n2nc(-c3nc4ccccc4nc3C)cc2n1
InChIInChI=1S/C26H31N7O2/c1-17-26(29-21-8-4-3-7-20(21)27-17)22-14-24-30-23(32-11-5-6-19(32)16-34-2)15-25(33(24)31-22)28-18-9-12-35-13-10-18/h3-4,7-8,14-15,18-19,28H,5-6,9-13,16H2,1-2H3/t19-/m0/s1
InChIKeyJYTATZWZRYRWNG-IBGZPJMESA-N
XLogP3.85
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71099857) is 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is COC[C@@H]1CCCN1c1cc(NC2CCOCC2)n2nc(-c3nc4ccccc4nc3C)cc2n1.
What is the InChIKey of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JYTATZWZRYRWNG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N7O2/c1-17-26(29-21-8-4-3-7-20(21)27-17)22-14-24-30-23(32-11-5-6-19(32)16-34-2)15-25(33(24)31-22)28-18-9-12-35-13-10-18/h3-4,7-8,14-15,18-19,28H,5-6,9-13,16H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 473.58 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71099857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).