N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C26H30FN7O — CID 71099789

IUPACN-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ccccc2nc1-c1cc2nc(N3CC[C@H](F)C3)cc(NC3C[C@@H](C)O[C@@H](C)C3)n2n1
InChIInChI=1S/C26H30FN7O/c1-15-10-19(11-16(2)35-15)29-25-13-23(33-9-8-18(27)14-33)31-24-12-22(32-34(24)25)26-17(3)28-20-6-4-5-7-21(20)30-26/h4-7,12-13,15-16,18-19,29H,8-11,14H2,1-3H3/t15-,16+,18-,19?/m0/s1
InChIKeyZJLKRFSNJUTNKX-GKMDZDJDSA-N
MW475.57 g/mol
LogP4.56
Rot. Bonds4

About N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71099789) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71099789
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC NameN-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ccccc2nc1-c1cc2nc(N3CC[C@H](F)C3)cc(NC3C[C@@H](C)O[C@@H](C)C3)n2n1
InChIInChI=1S/C26H30FN7O/c1-15-10-19(11-16(2)35-15)29-25-13-23(33-9-8-18(27)14-33)31-24-12-22(32-34(24)25)26-17(3)28-20-6-4-5-7-21(20)30-26/h4-7,12-13,15-16,18-19,29H,8-11,14H2,1-3H3/t15-,16+,18-,19?/m0/s1
InChIKeyZJLKRFSNJUTNKX-GKMDZDJDSA-N
XLogP4.56
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71099789) is N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ccccc2nc1-c1cc2nc(N3CC[C@H](F)C3)cc(NC3C[C@@H](C)O[C@@H](C)C3)n2n1.
What is the InChIKey of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZJLKRFSNJUTNKX-GKMDZDJDSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-15-10-19(11-16(2)35-15)29-25-13-23(33-9-8-18(27)14-33)31-24-12-22(32-34(24)25)26-17(3)28-20-6-4-5-7-21(20)30-26/h4-7,12-13,15-16,18-19,29H,8-11,14H2,1-3H3/t15-,16+,18-,19?/m0/s1.
What are the key properties of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 475.57 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71099789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).