N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine

C18H19FN6O — CID 146153841

IUPACN-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine
SMILESCO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1Nc1ccnc2c(F)cccc12
InChIInChI=1S/C18H19FN6O/c1-26-15-10-25(16-6-8-22-18(20)24-16)9-14(15)23-13-5-7-21-17-11(13)3-2-4-12(17)19/h2-8,14-15H,9-10H2,1H3,(H,21,23)(H2,20,22,24)/t14-,15+/m0/s1
InChIKeyOCZHTSFSTKEHNE-LSDHHAIUSA-N
MW354.39 g/mol
LogP2.06
Rot. Bonds4

About N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine

N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine (PubChem CID 146153841) has the molecular formula C18H19FN6O and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine
PubChem CID146153841
Molecular FormulaC18H19FN6O
Molecular Weight354.39 g/mol
Exact Mass354.16
IUPAC NameN-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine
SMILESCO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1Nc1ccnc2c(F)cccc12
InChIInChI=1S/C18H19FN6O/c1-26-15-10-25(16-6-8-22-18(20)24-16)9-14(15)23-13-5-7-21-17-11(13)3-2-4-12(17)19/h2-8,14-15H,9-10H2,1H3,(H,21,23)(H2,20,22,24)/t14-,15+/m0/s1
InChIKeyOCZHTSFSTKEHNE-LSDHHAIUSA-N
XLogP2.06
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine?
The IUPAC name of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine (CID 146153841) is N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine.
What is the SMILES notation for N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine?
The canonical SMILES for N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine is CO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1Nc1ccnc2c(F)cccc12.
What is the InChIKey of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine?
The InChIKey is OCZHTSFSTKEHNE-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H19FN6O/c1-26-15-10-25(16-6-8-22-18(20)24-16)9-14(15)23-13-5-7-21-17-11(13)3-2-4-12(17)19/h2-8,14-15H,9-10H2,1H3,(H,21,23)(H2,20,22,24)/t14-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine?
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine has a molecular weight of 354.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine is sourced from PubChem (CID 146153841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).