1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C26H33N7O — CID 91017410

IUPAC1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc3c(c(NCc4cnc5ccccc5c4)n2)CN(C(C)C)C3)C(C)C1
InChIInChI=1S/C26H33N7O/c1-17(2)32-15-22-24(16-32)29-26(33-10-9-31(19(4)34)14-18(33)3)30-25(22)28-13-20-11-21-7-5-6-8-23(21)27-12-20/h5-8,11-12,17-18H,9-10,13-16H2,1-4H3,(H,28,29,30)
InChIKeyBGDCWUMYGHNHKV-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.42
Rot. Bonds5

About 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 91017410) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID91017410
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc3c(c(NCc4cnc5ccccc5c4)n2)CN(C(C)C)C3)C(C)C1
InChIInChI=1S/C26H33N7O/c1-17(2)32-15-22-24(16-32)29-26(33-10-9-31(19(4)34)14-18(33)3)30-25(22)28-13-20-11-21-7-5-6-8-23(21)27-12-20/h5-8,11-12,17-18H,9-10,13-16H2,1-4H3,(H,28,29,30)
InChIKeyBGDCWUMYGHNHKV-UHFFFAOYSA-N
XLogP3.42
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431898
N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
CID 91559040
1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 68724014
3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid
CID 175527908
tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 91021839
4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one
CID 90900908
2-methyl-N-(quinolin-3-ylmethyl)propanamide
CID 110733747
4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 134393368
2-[3-(dimethylamino)pyrrolidin-1-yl]-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-7-ol
CID 91152991
(7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
CID 174592614
2-ethyl-N-(quinolin-3-ylmethyl)butanamide
CID 110733756
1-[(3R)-4-(5-tert-butylpyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone
CID 167420915

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 91017410) is 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc3c(c(NCc4cnc5ccccc5c4)n2)CN(C(C)C)C3)C(C)C1.
What is the InChIKey of 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is BGDCWUMYGHNHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-17(2)32-15-22-24(16-32)29-26(33-10-9-31(19(4)34)14-18(33)3)30-25(22)28-13-20-11-21-7-5-6-8-23(21)27-12-20/h5-8,11-12,17-18H,9-10,13-16H2,1-4H3,(H,28,29,30).
What are the key properties of 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 459.60 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91017410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).