2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C23H34N8O2 — CID 57431822

IUPAC2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3cc(C(C)(C)C)n[nH]3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C23H34N8O2/c1-14(2)31-13-17-19(21(31)33)25-22(30-9-7-29(8-10-30)15(3)32)26-20(17)24-12-16-11-18(28-27-16)23(4,5)6/h11,14H,7-10,12-13H2,1-6H3,(H,27,28)(H,24,25,26)
InChIKeyYBCQUAZPMOYNIP-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.14
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431822) has the molecular formula C23H34N8O2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431822
Molecular FormulaC23H34N8O2
Molecular Weight454.58 g/mol
Exact Mass454.28
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3cc(C(C)(C)C)n[nH]3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C23H34N8O2/c1-14(2)31-13-17-19(21(31)33)25-22(30-9-7-29(8-10-30)15(3)32)26-20(17)24-12-16-11-18(28-27-16)23(4,5)6/h11,14H,7-10,12-13H2,1-6H3,(H,27,28)(H,24,25,26)
InChIKeyYBCQUAZPMOYNIP-UHFFFAOYSA-N
XLogP2.14
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one with MolForge

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Related Compounds

2-(4-acetylpiperazin-1-yl)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499956
2-(4-acetylpiperazin-1-yl)-4-[[4-[(dimethylamino)methyl]phenyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 71021279
4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 71021202
6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid
CID 174592469
2-(4-acetylpiperazin-1-yl)-4-[(1-methylindol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431922
2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431855
2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499944
ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate
CID 57499989
2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431898
2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 57431776
2-(4-acetylpiperazin-1-yl)-4-amino-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499990
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431774

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431822) is 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NCc3cc(C(C)(C)C)n[nH]3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is YBCQUAZPMOYNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O2/c1-14(2)31-13-17-19(21(31)33)25-22(30-9-7-29(8-10-30)15(3)32)26-20(17)24-12-16-11-18(28-27-16)23(4,5)6/h11,14H,7-10,12-13H2,1-6H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 454.58 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).