(3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine

C20H22FN5 — CID 141388859

IUPAC(3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(Cc2cc(F)cc(-c3ccc4ncncc4n3)c2)C1
InChIInChI=1S/C20H22FN5/c1-25(2)17-5-6-26(12-17)11-14-7-15(9-16(21)8-14)18-3-4-19-20(24-18)10-22-13-23-19/h3-4,7-10,13,17H,5-6,11-12H2,1-2H3/t17-/m0/s1
InChIKeyYLBRDUNFHBLTJC-KRWDZBQOSA-N
MW351.43 g/mol
LogP2.97
Rot. Bonds4

About (3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine

(3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 141388859) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is (3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID141388859
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name(3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(Cc2cc(F)cc(-c3ccc4ncncc4n3)c2)C1
InChIInChI=1S/C20H22FN5/c1-25(2)17-5-6-26(12-17)11-14-7-15(9-16(21)8-14)18-3-4-19-20(24-18)10-22-13-23-19/h3-4,7-10,13,17H,5-6,11-12H2,1-2H3/t17-/m0/s1
InChIKeyYLBRDUNFHBLTJC-KRWDZBQOSA-N
XLogP2.97
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine (CID 141388859) is (3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@H]1CCN(Cc2cc(F)cc(-c3ccc4ncncc4n3)c2)C1.
What is the InChIKey of (3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is YLBRDUNFHBLTJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FN5/c1-25(2)17-5-6-26(12-17)11-14-7-15(9-16(21)8-14)18-3-4-19-20(24-18)10-22-13-23-19/h3-4,7-10,13,17H,5-6,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine?
(3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 351.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-fluoro-5-pyrido[3,2-d]pyrimidin-6-ylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 141388859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).