N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine

C42H38N10O3 — CID 159196346

IUPACN-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine
SMILESCc1ccoc1C=O.Cc1ccoc1CN1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1.c1ccc2ncc(Nc3ncnc4c3CNC4)cc2c1
InChIInChI=1S/C21H19N5O.C15H13N5.C6H6O2/c1-14-6-7-27-20(14)12-26-10-17-19(11-26)23-13-24-21(17)25-16-8-15-4-2-3-5-18(15)22-9-16;1-2-4-13-10(3-1)5-11(6-17-13)20-15-12-7-16-8-14(12)18-9-19-15;1-5-2-3-8-6(5)4-7/h2-9,13H,10-12H2,1H3,(H,23,24,25);1-6,9,16H,7-8H2,(H,18,19,20);2-4H,1H3
InChIKeyKOSBWLUAYQWDSO-UHFFFAOYSA-N
MW730.83 g/mol
LogP7.96
Rot. Bonds7

About N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine

N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine (PubChem CID 159196346) has the molecular formula C42H38N10O3 and a molecular weight of 730.83 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine
PubChem CID159196346
Molecular FormulaC42H38N10O3
Molecular Weight730.83 g/mol
Exact Mass730.31
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine
SMILESCc1ccoc1C=O.Cc1ccoc1CN1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1.c1ccc2ncc(Nc3ncnc4c3CNC4)cc2c1
InChIInChI=1S/C21H19N5O.C15H13N5.C6H6O2/c1-14-6-7-27-20(14)12-26-10-17-19(11-26)23-13-24-21(17)25-16-8-15-4-2-3-5-18(15)22-9-16;1-2-4-13-10(3-1)5-11(6-17-13)20-15-12-7-16-8-14(12)18-9-19-15;1-5-2-3-8-6(5)4-7/h2-9,13H,10-12H2,1H3,(H,23,24,25);1-6,9,16H,7-8H2,(H,18,19,20);2-4H,1H3
InChIKeyKOSBWLUAYQWDSO-UHFFFAOYSA-N
XLogP7.96
TPSA160.02 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.83
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine (CID 159196346) is N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine is Cc1ccoc1C=O.Cc1ccoc1CN1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1.c1ccc2ncc(Nc3ncnc4c3CNC4)cc2c1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
The InChIKey is KOSBWLUAYQWDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O.C15H13N5.C6H6O2/c1-14-6-7-27-20(14)12-26-10-17-19(11-26)23-13-24-21(17)25-16-8-15-4-2-3-5-18(15)22-9-16;1-2-4-13-10(3-1)5-11(6-17-13)20-15-12-7-16-8-14(12)18-9-19-15;1-5-2-3-8-6(5)4-7/h2-9,13H,10-12H2,1H3,(H,23,24,25);1-6,9,16H,7-8H2,(H,18,19,20);2-4H,1H3.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine has a molecular weight of 730.83 g/mol, XLogP of 7.96, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;3-methylfuran-2-carbaldehyde;N-[6-[(3-methylfuran-2-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine is sourced from PubChem (CID 159196346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).