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

C26H31N7O3 — CID 118881195

IUPAC(2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)COc1cccc(-c2nc(-c3cnc4cnccn34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H31N7O3/c1-27-14-20(34)17-36-21-5-3-4-18(12-21)26-30-22(23-15-29-25-16-28-8-9-33(23)25)13-24(31-26)32(2)19-6-10-35-11-7-19/h3-5,8-9,12-13,15-16,19-20,27,34H,6-7,10-11,14,17H2,1-2H3/t20-/m0/s1
InChIKeyVCLXZMRKLINJPD-FQEVSTJZSA-N
MW489.58 g/mol
LogP2.43
Rot. Bonds9

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

(2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881195) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881195
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name(2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)COc1cccc(-c2nc(-c3cnc4cnccn34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H31N7O3/c1-27-14-20(34)17-36-21-5-3-4-18(12-21)26-30-22(23-15-29-25-16-28-8-9-33(23)25)13-24(31-26)32(2)19-6-10-35-11-7-19/h3-5,8-9,12-13,15-16,19-20,27,34H,6-7,10-11,14,17H2,1-2H3/t20-/m0/s1
InChIKeyVCLXZMRKLINJPD-FQEVSTJZSA-N
XLogP2.43
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881195) is (2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@H](O)COc1cccc(-c2nc(-c3cnc4cnccn34)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of (2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is VCLXZMRKLINJPD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-27-14-20(34)17-36-21-5-3-4-18(12-21)26-30-22(23-15-29-25-16-28-8-9-33(23)25)13-24(31-26)32(2)19-6-10-35-11-7-19/h3-5,8-9,12-13,15-16,19-20,27,34H,6-7,10-11,14,17H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 489.58 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-imidazo[1,2-a]pyrazin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).