7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

About 7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 136875361) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is 7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name	7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID	136875361
Molecular Formula	C26H21N5OS
Molecular Weight	451.56 g/mol
Exact Mass	451.15
IUPAC Name	7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILES	Cc1nc2nc(N3c4ccccc4C[C@H]3C)[nH]c(=O)c2c(=S)n1-c1ccc2ccccc2c1
InChI	InChI=1S/C26H21N5OS/c1-15-13-19-9-5-6-10-21(19)30(15)26-28-23-22(24(32)29-26)25(33)31(16(2)27-23)20-12-11-17-7-3-4-8-18(17)14-20/h3-12,14-15H,13H2,1-2H3,(H,28,29,32)/t15-/m1/s1
InChIKey	KKTCQLNJFMHPIU-OAHLLOKOSA-N
XLogP	5.38
TPSA	66.81 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

The IUPAC name of 7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 136875361) is 7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

What is the SMILES notation for 7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

The canonical SMILES for 7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is Cc1nc2nc(N3c4ccccc4C[C@H]3C)[nH]c(=O)c2c(=S)n1-c1ccc2ccccc2c1.

What is the InChIKey of 7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

The InChIKey is KKTCQLNJFMHPIU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H21N5OS/c1-15-13-19-9-5-6-10-21(19)30(15)26-28-23-22(24(32)29-26)25(33)31(16(2)27-23)20-12-11-17-7-3-4-8-18(17)14-20/h3-12,14-15H,13H2,1-2H3,(H,28,29,32)/t15-/m1/s1.

What are the key properties of 7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 451.56 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136875361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).