4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one

C23H23N7O2 — CID 58289867

IUPAC4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccccc1-n1c(N)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2nc1=O
InChIInChI=1S/C23H23N7O2/c1-29-10-9-14-7-8-16(11-15(14)13-29)26-22-25-12-17-20(24)30(23(31)28-21(17)27-22)18-5-3-4-6-19(18)32-2/h3-8,11-12H,9-10,13,24H2,1-2H3,(H,26,27,28,31)
InChIKeyPLRUWGLAXOMLRD-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.50
Rot. Bonds4

About 4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one

4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58289867) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
PubChem CID58289867
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccccc1-n1c(N)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2nc1=O
InChIInChI=1S/C23H23N7O2/c1-29-10-9-14-7-8-16(11-15(14)13-29)26-22-25-12-17-20(24)30(23(31)28-21(17)27-22)18-5-3-4-6-19(18)32-2/h3-8,11-12H,9-10,13,24H2,1-2H3,(H,26,27,28,31)
InChIKeyPLRUWGLAXOMLRD-UHFFFAOYSA-N
XLogP2.50
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one (CID 58289867) is 4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one is COc1ccccc1-n1c(N)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2nc1=O.
What is the InChIKey of 4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is PLRUWGLAXOMLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-29-10-9-14-7-8-16(11-15(14)13-29)26-22-25-12-17-20(24)30(23(31)28-21(17)27-22)18-5-3-4-6-19(18)32-2/h3-8,11-12H,9-10,13,24H2,1-2H3,(H,26,27,28,31).
What are the key properties of 4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one?
4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 429.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58289867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).