methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C28H33N7O5 — CID 118881191

IUPACmethyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc4c(C(=O)OC)cnn4c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C28H33N7O5/c1-29-14-21(36)17-40-22-6-4-5-18(11-22)26-32-24(12-25(33-26)34(2)20-7-9-39-10-8-20)19-13-30-27-23(28(37)38-3)15-31-35(27)16-19/h4-6,11-13,15-16,20-21,29,36H,7-10,14,17H2,1-3H3
InChIKeyZYACMBUIQKUNHM-UHFFFAOYSA-N
MW547.62 g/mol
LogP2.21
Rot. Bonds10

About methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 118881191) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID118881191
Molecular FormulaC28H33N7O5
Molecular Weight547.62 g/mol
Exact Mass547.25
IUPAC Namemethyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc4c(C(=O)OC)cnn4c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C28H33N7O5/c1-29-14-21(36)17-40-22-6-4-5-18(11-22)26-32-24(12-25(33-26)34(2)20-7-9-39-10-8-20)19-13-30-27-23(28(37)38-3)15-31-35(27)16-19/h4-6,11-13,15-16,20-21,29,36H,7-10,14,17H2,1-3H3
InChIKeyZYACMBUIQKUNHM-UHFFFAOYSA-N
XLogP2.21
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 118881191) is methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CNCC(O)COc1cccc(-c2nc(-c3cnc4c(C(=O)OC)cnn4c3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ZYACMBUIQKUNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5/c1-29-14-21(36)17-40-22-6-4-5-18(11-22)26-32-24(12-25(33-26)34(2)20-7-9-39-10-8-20)19-13-30-27-23(28(37)38-3)15-31-35(27)16-19/h4-6,11-13,15-16,20-21,29,36H,7-10,14,17H2,1-3H3.
What are the key properties of methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 118881191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).