N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine

C34H30FN7O — CID 164606345

IUPACN-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNCc1cncnc1
InChIInChI=1S/C34H30FN7O/c1-21-25(24-14-29(35)28(32(15-24)43-3)19-36-16-23-17-37-20-38-18-23)6-4-7-26(21)27-8-5-9-30(22(27)2)42-34-33-31(10-11-41-34)39-12-13-40-33/h4-15,17-18,20,36H,16,19H2,1-3H3,(H,41,42)
InChIKeyOJRZYEGXILYKLK-UHFFFAOYSA-N
MW571.66 g/mol
LogP6.95
Rot. Bonds9

About N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine

N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 164606345) has the molecular formula C34H30FN7O and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
PubChem CID164606345
Molecular FormulaC34H30FN7O
Molecular Weight571.66 g/mol
Exact Mass571.25
IUPAC NameN-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNCc1cncnc1
InChIInChI=1S/C34H30FN7O/c1-21-25(24-14-29(35)28(32(15-24)43-3)19-36-16-23-17-37-20-38-18-23)6-4-7-26(21)27-8-5-9-30(22(27)2)42-34-33-31(10-11-41-34)39-12-13-40-33/h4-15,17-18,20,36H,16,19H2,1-3H3,(H,41,42)
InChIKeyOJRZYEGXILYKLK-UHFFFAOYSA-N
XLogP6.95
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (CID 164606345) is N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine.
What is the SMILES notation for N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNCc1cncnc1.
What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is OJRZYEGXILYKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O/c1-21-25(24-14-29(35)28(32(15-24)43-3)19-36-16-23-17-37-20-38-18-23)6-4-7-26(21)27-8-5-9-30(22(27)2)42-34-33-31(10-11-41-34)39-12-13-40-33/h4-15,17-18,20,36H,16,19H2,1-3H3,(H,41,42).
What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 571.66 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 164606345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).