3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one

C72H96N18O12 — CID 158690817

IUPAC3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one
SMILESCNc1cc(Nc2cccn(C3CCCOC3)c2=O)nc2c(C(=O)CCC(C)(C)CO)cnn12.CNc1cc(Nc2cccn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)CCC(C)(C)CO)cnn12.CNc1cc(Nc2cccn([C@H]3CCCOC3)c2=O)nc2c(C(=O)CCC(C)(C)CO)cnn12
InChIInChI=1S/3C24H32N6O4/c3*1-24(2,15-31)9-8-19(32)17-13-26-30-21(25-3)12-20(28-22(17)30)27-18-7-4-10-29(23(18)33)16-6-5-11-34-14-16/h3*4,7,10,12-13,16,25,31H,5-6,8-9,11,14-15H2,1-3H3,(H,27,28)/t2*16-;/m10./s1
InChIKeyIGICKHZIJLLBGL-CQYLEEIWSA-N
MW1405.67 g/mol
LogP9.03
Rot. Bonds27

About 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one

3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one (PubChem CID 158690817) has the molecular formula C72H96N18O12 and a molecular weight of 1405.67 g/mol. Its IUPAC name is 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one.

Molecular Properties

Compound Name3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one
PubChem CID158690817
Molecular FormulaC72H96N18O12
Molecular Weight1405.67 g/mol
Exact Mass1404.75
IUPAC Name3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one
SMILESCNc1cc(Nc2cccn(C3CCCOC3)c2=O)nc2c(C(=O)CCC(C)(C)CO)cnn12.CNc1cc(Nc2cccn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)CCC(C)(C)CO)cnn12.CNc1cc(Nc2cccn([C@H]3CCCOC3)c2=O)nc2c(C(=O)CCC(C)(C)CO)cnn12
InChIInChI=1S/3C24H32N6O4/c3*1-24(2,15-31)9-8-19(32)17-13-26-30-21(25-3)12-20(28-22(17)30)27-18-7-4-10-29(23(18)33)16-6-5-11-34-14-16/h3*4,7,10,12-13,16,25,31H,5-6,8-9,11,14-15H2,1-3H3,(H,27,28)/t2*16-;/m10./s1
InChIKeyIGICKHZIJLLBGL-CQYLEEIWSA-N
XLogP9.03
TPSA368.34 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms102
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001405.67
LogP ≤ 59.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Analyze 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one?
The IUPAC name of 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one (CID 158690817) is 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one.
What is the SMILES notation for 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one?
The canonical SMILES for 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one is CNc1cc(Nc2cccn(C3CCCOC3)c2=O)nc2c(C(=O)CCC(C)(C)CO)cnn12.CNc1cc(Nc2cccn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)CCC(C)(C)CO)cnn12.CNc1cc(Nc2cccn([C@H]3CCCOC3)c2=O)nc2c(C(=O)CCC(C)(C)CO)cnn12.
What is the InChIKey of 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one?
The InChIKey is IGICKHZIJLLBGL-CQYLEEIWSA-N. The full InChI is InChI=1S/3C24H32N6O4/c3*1-24(2,15-31)9-8-19(32)17-13-26-30-21(25-3)12-20(28-22(17)30)27-18-7-4-10-29(23(18)33)16-6-5-11-34-14-16/h3*4,7,10,12-13,16,25,31H,5-6,8-9,11,14-15H2,1-3H3,(H,27,28)/t2*16-;/m10./s1.
What are the key properties of 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one?
3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one has a molecular weight of 1405.67 g/mol, XLogP of 9.03, 27 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(oxan-3-yl)pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3S)-oxan-3-yl]pyridin-2-one;3-[[3-(5-hydroxy-4,4-dimethylpentanoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(3R)-oxan-3-yl]pyridin-2-one is sourced from PubChem (CID 158690817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).