2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one

C30H33F2N9O5 — CID 157303671

IUPAC2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N(C)Cc4ccc5c(c4)OC(F)(F)O5)n2)CN(C(C)C)C3=O)CC1.O=C1NCc2cncnc21
InChIInChI=1S/C24H28F2N6O4.C6H5N3O/c1-14(2)32-13-17-20(22(32)34)27-23(31-9-7-30(8-10-31)15(3)33)28-21(17)29(4)12-16-5-6-18-19(11-16)36-24(25,26)35-18;10-6-5-4(2-8-6)1-7-3-9-5/h5-6,11,14H,7-10,12-13H2,1-4H3;1,3H,2H2,(H,8,10)
InChIKeyBCESVAIIRYGBEW-UHFFFAOYSA-N
MW637.65 g/mol
LogP2.19
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 157303671) has the molecular formula C30H33F2N9O5 and a molecular weight of 637.65 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one
PubChem CID157303671
Molecular FormulaC30H33F2N9O5
Molecular Weight637.65 g/mol
Exact Mass637.26
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N(C)Cc4ccc5c(c4)OC(F)(F)O5)n2)CN(C(C)C)C3=O)CC1.O=C1NCc2cncnc21
InChIInChI=1S/C24H28F2N6O4.C6H5N3O/c1-14(2)32-13-17-20(22(32)34)27-23(31-9-7-30(8-10-31)15(3)33)28-21(17)29(4)12-16-5-6-18-19(11-16)36-24(25,26)35-18;10-6-5-4(2-8-6)1-7-3-9-5/h5-6,11,14H,7-10,12-13H2,1-4H3;1,3H,2H2,(H,8,10)
InChIKeyBCESVAIIRYGBEW-UHFFFAOYSA-N
XLogP2.19
TPSA146.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one with MolForge

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Related Compounds

N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(methylamino)carbonyl]-2-piperazineacetamide
CID 16114992
2-((R)-4-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)-1-isobutyrylpiperazin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115744
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 16116043
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(methylcarbonyl)-2-piperazineacetamide
CID 16115610
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-1-yl)-6-(trifluoromethyl)-4-pyrimidinyl]-2-piperidineacetamide
CID 16115607
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-2-piperazineacetamide
CID 16115608
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(phenylmethyl)-2-piperazineacetamide
CID 16115609
2-[2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-[2-(1H-imidazol-1-yl)-6-methyl-4-pyrimidinyl]-1-piperazinecarboxylic acid, methyl ester
CID 16115611
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-methyl-2-piperazineacetamide
CID 16116426
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-[(1-methylethyl)carbonyl]-2-piperazineacetamide
CID 16116428
2-((S)-4-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)-1-isobutyrylpiperazin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16116561

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one (CID 157303671) is 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc3c(c(N(C)Cc4ccc5c(c4)OC(F)(F)O5)n2)CN(C(C)C)C3=O)CC1.O=C1NCc2cncnc21.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is BCESVAIIRYGBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O4.C6H5N3O/c1-14(2)32-13-17-20(22(32)34)27-23(31-9-7-30(8-10-31)15(3)33)28-21(17)29(4)12-16-5-6-18-19(11-16)36-24(25,26)35-18;10-6-5-4(2-8-6)1-7-3-9-5/h5-6,11,14H,7-10,12-13H2,1-4H3;1,3H,2H2,(H,8,10).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 637.65 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl-methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one;5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 157303671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).