6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

C30H31ClFN7O2 — CID 91557624

IUPAC6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CNc2cc(Cl)nc(-n3ncc(C=CCN4CCN5c6cc(F)ccc6OCC5C4)c3C)n2)cc1
InChIInChI=1S/C30H31ClFN7O2/c1-20-22(4-3-11-37-12-13-38-24(18-37)19-41-27-10-7-23(32)14-26(27)38)17-34-39(20)30-35-28(31)15-29(36-30)33-16-21-5-8-25(40-2)9-6-21/h3-10,14-15,17,24H,11-13,16,18-19H2,1-2H3,(H,33,35,36)
InChIKeyJLZLPLDMBIFPFM-UHFFFAOYSA-N
MW576.08 g/mol
LogP4.98
Rot. Bonds8

About 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 91557624) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
PubChem CID91557624
Molecular FormulaC30H31ClFN7O2
Molecular Weight576.08 g/mol
Exact Mass575.22
IUPAC Name6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CNc2cc(Cl)nc(-n3ncc(C=CCN4CCN5c6cc(F)ccc6OCC5C4)c3C)n2)cc1
InChIInChI=1S/C30H31ClFN7O2/c1-20-22(4-3-11-37-12-13-38-24(18-37)19-41-27-10-7-23(32)14-26(27)38)17-34-39(20)30-35-28(31)15-29(36-30)33-16-21-5-8-25(40-2)9-6-21/h3-10,14-15,17,24H,11-13,16,18-19H2,1-2H3,(H,33,35,36)
InChIKeyJLZLPLDMBIFPFM-UHFFFAOYSA-N
XLogP4.98
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (CID 91557624) is 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is COc1ccc(CNc2cc(Cl)nc(-n3ncc(C=CCN4CCN5c6cc(F)ccc6OCC5C4)c3C)n2)cc1.
What is the InChIKey of 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
The InChIKey is JLZLPLDMBIFPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-20-22(4-3-11-37-12-13-38-24(18-37)19-41-27-10-7-23(32)14-26(27)38)17-34-39(20)30-35-28(31)15-29(36-30)33-16-21-5-8-25(40-2)9-6-21/h3-10,14-15,17,24H,11-13,16,18-19H2,1-2H3,(H,33,35,36).
What are the key properties of 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?
6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 576.08 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 91557624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).