6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine

C27H30FN7O — CID 167191058

IUPAC6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine
SMILESC[C@@H]1CNCCN1c1nc(OC[C@@H]2CCCN2C)nc2nc(-c3cccc4ccncc34)c(F)cc12
InChIInChI=1S/C27H30FN7O/c1-17-14-30-10-12-35(17)26-21-13-23(28)24(20-7-3-5-18-8-9-29-15-22(18)20)31-25(21)32-27(33-26)36-16-19-6-4-11-34(19)2/h3,5,7-9,13,15,17,19,30H,4,6,10-12,14,16H2,1-2H3/t17-,19+/m1/s1
InChIKeyQSSWWDLFZOODFS-MJGOQNOKSA-N
MW487.58 g/mol
LogP3.65
Rot. Bonds5

About 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine

6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine (PubChem CID 167191058) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine
PubChem CID167191058
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine
SMILESC[C@@H]1CNCCN1c1nc(OC[C@@H]2CCCN2C)nc2nc(-c3cccc4ccncc34)c(F)cc12
InChIInChI=1S/C27H30FN7O/c1-17-14-30-10-12-35(17)26-21-13-23(28)24(20-7-3-5-18-8-9-29-15-22(18)20)31-25(21)32-27(33-26)36-16-19-6-4-11-34(19)2/h3,5,7-9,13,15,17,19,30H,4,6,10-12,14,16H2,1-2H3/t17-,19+/m1/s1
InChIKeyQSSWWDLFZOODFS-MJGOQNOKSA-N
XLogP3.65
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine?
The IUPAC name of 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine (CID 167191058) is 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine.
What is the SMILES notation for 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine?
The canonical SMILES for 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine is C[C@@H]1CNCCN1c1nc(OC[C@@H]2CCCN2C)nc2nc(-c3cccc4ccncc34)c(F)cc12.
What is the InChIKey of 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine?
The InChIKey is QSSWWDLFZOODFS-MJGOQNOKSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-17-14-30-10-12-35(17)26-21-13-23(28)24(20-7-3-5-18-8-9-29-15-22(18)20)31-25(21)32-27(33-26)36-16-19-6-4-11-34(19)2/h3,5,7-9,13,15,17,19,30H,4,6,10-12,14,16H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine?
6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine has a molecular weight of 487.58 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-isoquinolin-8-yl-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 167191058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).