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

C29H36N8O4 — CID 118881225

IUPAC6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc4c(C(=O)N(C)C)cnn4c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C29H36N8O4/c1-30-15-22(38)18-41-23-7-5-6-19(12-23)27-33-25(13-26(34-27)36(4)21-8-10-40-11-9-21)20-14-31-28-24(29(39)35(2)3)16-32-37(28)17-20/h5-7,12-14,16-17,21-22,30,38H,8-11,15,18H2,1-4H3
InChIKeyHXVTYOYZNQEODD-UHFFFAOYSA-N
MW560.66 g/mol
LogP2.13
Rot. Bonds10

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

6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118881225) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118881225
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc4c(C(=O)N(C)C)cnn4c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C29H36N8O4/c1-30-15-22(38)18-41-23-7-5-6-19(12-23)27-33-25(13-26(34-27)36(4)21-8-10-40-11-9-21)20-14-31-28-24(29(39)35(2)3)16-32-37(28)17-20/h5-7,12-14,16-17,21-22,30,38H,8-11,15,18H2,1-4H3
InChIKeyHXVTYOYZNQEODD-UHFFFAOYSA-N
XLogP2.13
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118881225) is 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CNCC(O)COc1cccc(-c2nc(-c3cnc4c(C(=O)N(C)C)cnn4c3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HXVTYOYZNQEODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-30-15-22(38)18-41-23-7-5-6-19(12-23)27-33-25(13-26(34-27)36(4)21-8-10-40-11-9-21)20-14-31-28-24(29(39)35(2)3)16-32-37(28)17-20/h5-7,12-14,16-17,21-22,30,38H,8-11,15,18H2,1-4H3.
What are the key properties of 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118881225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).