1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide

C25H25N7O3 — CID 166981687

IUPAC1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)n1cncc(-c2ccc(C3(NC(=O)c4ncc5cnn(C6COC6)c5n4)CC3)cc2)c1=O
InChIInChI=1S/C25H25N7O3/c1-15(2)31-14-26-11-20(24(31)34)16-3-5-18(6-4-16)25(7-8-25)30-23(33)21-27-9-17-10-28-32(22(17)29-21)19-12-35-13-19/h3-6,9-11,14-15,19H,7-8,12-13H2,1-2H3,(H,30,33)
InChIKeyCTOAIDGLUGEGTF-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.62
Rot. Bonds6

About 1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide

1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 166981687) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID166981687
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)n1cncc(-c2ccc(C3(NC(=O)c4ncc5cnn(C6COC6)c5n4)CC3)cc2)c1=O
InChIInChI=1S/C25H25N7O3/c1-15(2)31-14-26-11-20(24(31)34)16-3-5-18(6-4-16)25(7-8-25)30-23(33)21-27-9-17-10-28-32(22(17)29-21)19-12-35-13-19/h3-6,9-11,14-15,19H,7-8,12-13H2,1-2H3,(H,30,33)
InChIKeyCTOAIDGLUGEGTF-UHFFFAOYSA-N
XLogP2.62
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 166981687) is 1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide is CC(C)n1cncc(-c2ccc(C3(NC(=O)c4ncc5cnn(C6COC6)c5n4)CC3)cc2)c1=O.
What is the InChIKey of 1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is CTOAIDGLUGEGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-15(2)31-14-26-11-20(24(31)34)16-3-5-18(6-4-16)25(7-8-25)30-23(33)21-27-9-17-10-28-32(22(17)29-21)19-12-35-13-19/h3-6,9-11,14-15,19H,7-8,12-13H2,1-2H3,(H,30,33).
What are the key properties of 1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide?
1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxetan-3-yl)-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 166981687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).