2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione

C21H20N6O2 — CID 163679187

IUPAC2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione
SMILESCc1cnc(N2C(=O)c3ccccc3C2=O)c2cnc(N[C@H]3CCCNC3)nc12
InChIInChI=1S/C21H20N6O2/c1-12-9-23-18(27-19(28)14-6-2-3-7-15(14)20(27)29)16-11-24-21(26-17(12)16)25-13-5-4-8-22-10-13/h2-3,6-7,9,11,13,22H,4-5,8,10H2,1H3,(H,24,25,26)/t13-/m0/s1
InChIKeyJJJCOBIBVGWQCM-ZDUSSCGKSA-N
MW388.43 g/mol
LogP2.30
Rot. Bonds3

About 2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione

2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione (PubChem CID 163679187) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione
PubChem CID163679187
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione
SMILESCc1cnc(N2C(=O)c3ccccc3C2=O)c2cnc(N[C@H]3CCCNC3)nc12
InChIInChI=1S/C21H20N6O2/c1-12-9-23-18(27-19(28)14-6-2-3-7-15(14)20(27)29)16-11-24-21(26-17(12)16)25-13-5-4-8-22-10-13/h2-3,6-7,9,11,13,22H,4-5,8,10H2,1H3,(H,24,25,26)/t13-/m0/s1
InChIKeyJJJCOBIBVGWQCM-ZDUSSCGKSA-N
XLogP2.30
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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VX-984
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(2e)-N-[(1,2-Dimethyl-1h-Indol-3-Yl)methyl]-N-Methyl-3-(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-3-Yl)prop-2-Enamide
CID 6539898
Indole naphthyridinone 32
CID 6539899
(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione
CID 91884579
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CID 11851810
4-(2-Cyclohexylaminopyridin-4-yl)-6-(piperazin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 46901212

Frequently Asked Questions

What is the IUPAC name of 2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione (CID 163679187) is 2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione is Cc1cnc(N2C(=O)c3ccccc3C2=O)c2cnc(N[C@H]3CCCNC3)nc12.
What is the InChIKey of 2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione?
The InChIKey is JJJCOBIBVGWQCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-12-9-23-18(27-19(28)14-6-2-3-7-15(14)20(27)29)16-11-24-21(26-17(12)16)25-13-5-4-8-22-10-13/h2-3,6-7,9,11,13,22H,4-5,8,10H2,1H3,(H,24,25,26)/t13-/m0/s1.
What are the key properties of 2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione?
2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione has a molecular weight of 388.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methyl-2-[[(3S)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 163679187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).