2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one

C26H31N7O2 — CID 57431898

IUPAC2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC[C@H](C)N1Cc2c(NCc3cnc4ccccc4c3)nc(N3CCN(C(C)=O)CC3)nc2C1=O
InChIInChI=1S/C26H31N7O2/c1-4-17(2)33-16-21-23(25(33)35)29-26(32-11-9-31(10-12-32)18(3)34)30-24(21)28-15-19-13-20-7-5-6-8-22(20)27-14-19/h5-8,13-14,17H,4,9-12,15-16H2,1-3H3,(H,28,29,30)/t17-/m0/s1
InChIKeyAQXZSXDNKQDWGZ-KRWDZBQOSA-N
MW473.58 g/mol
LogP3.06
Rot. Bonds6

About 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431898) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431898
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC[C@H](C)N1Cc2c(NCc3cnc4ccccc4c3)nc(N3CCN(C(C)=O)CC3)nc2C1=O
InChIInChI=1S/C26H31N7O2/c1-4-17(2)33-16-21-23(25(33)35)29-26(32-11-9-31(10-12-32)18(3)34)30-24(21)28-15-19-13-20-7-5-6-8-22(20)27-14-19/h5-8,13-14,17H,4,9-12,15-16H2,1-3H3,(H,28,29,30)/t17-/m0/s1
InChIKeyAQXZSXDNKQDWGZ-KRWDZBQOSA-N
XLogP3.06
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one with MolForge

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Launch Full Analysis

Related Compounds

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
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
1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 68724014
4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 134393368
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-[[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
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
2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431899
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
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)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 68722357

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431898) is 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC[C@H](C)N1Cc2c(NCc3cnc4ccccc4c3)nc(N3CCN(C(C)=O)CC3)nc2C1=O.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is AQXZSXDNKQDWGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-4-17(2)33-16-21-23(25(33)35)29-26(32-11-9-31(10-12-32)18(3)34)30-24(21)28-15-19-13-20-7-5-6-8-22(20)27-14-19/h5-8,13-14,17H,4,9-12,15-16H2,1-3H3,(H,28,29,30)/t17-/m0/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 473.58 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).