1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol

C27H33N7O4 — CID 118881200

IUPAC1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(OC)cc(-c2nc(-c3cnc4cnccn34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H33N7O4/c1-28-14-20(35)17-38-22-11-18(10-21(12-22)36-3)27-31-23(24-15-30-26-16-29-6-7-34(24)26)13-25(32-27)33(2)19-4-8-37-9-5-19/h6-7,10-13,15-16,19-20,28,35H,4-5,8-9,14,17H2,1-3H3
InChIKeyNWTCVUDPYGFGQH-UHFFFAOYSA-N
MW519.61 g/mol
LogP2.44
Rot. Bonds10

About 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881200) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881200
Molecular FormulaC27H33N7O4
Molecular Weight519.61 g/mol
Exact Mass519.26
IUPAC Name1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(OC)cc(-c2nc(-c3cnc4cnccn34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H33N7O4/c1-28-14-20(35)17-38-22-11-18(10-21(12-22)36-3)27-31-23(24-15-30-26-16-29-6-7-34(24)26)13-25(32-27)33(2)19-4-8-37-9-5-19/h6-7,10-13,15-16,19-20,28,35H,4-5,8-9,14,17H2,1-3H3
InChIKeyNWTCVUDPYGFGQH-UHFFFAOYSA-N
XLogP2.44
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol (CID 118881200) is 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(OC)cc(-c2nc(-c3cnc4cnccn34)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NWTCVUDPYGFGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-28-14-20(35)17-38-22-11-18(10-21(12-22)36-3)27-31-23(24-15-30-26-16-29-6-7-34(24)26)13-25(32-27)33(2)19-4-8-37-9-5-19/h6-7,10-13,15-16,19-20,28,35H,4-5,8-9,14,17H2,1-3H3.
What are the key properties of 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 519.61 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).