3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide

C27H29N7O3S — CID 168867057

About 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide

3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide (PubChem CID 168867057) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
• PubChem CID: 168867057
• Molecular Formula: C27H29N7O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
• SMILES: COc1ncc(NC(=O)c2cccc(C3=CC(C)(C)CN3)c2)cc1N1Cc2cnc(SC)nc2N(C)C1=O
• InChI: InChI=1S/C27H29N7O3S/c1-27(2)11-20(30-15-27)16-7-6-8-17(9-16)23(35)31-19-10-21(24(37-4)28-13-19)34-14-18-12-29-25(38-5)32-22(18)33(3)26(34)36/h6-13,30H,14-15H2,1-5H3,(H,31,35)
• InChIKey: PNIFYCUGMGZWHQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide?

The IUPAC name of 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide (CID 168867057) is 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide.

What is the SMILES notation for 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide?

The canonical SMILES for 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide is COc1ncc(NC(=O)c2cccc(C3=CC(C)(C)CN3)c2)cc1N1Cc2cnc(SC)nc2N(C)C1=O.

What is the InChIKey of 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide?

The InChIKey is PNIFYCUGMGZWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-27(2)11-20(30-15-27)16-7-6-8-17(9-16)23(35)31-19-10-21(24(37-4)28-13-19)34-14-18-12-29-25(38-5)32-22(18)33(3)26(34)36/h6-13,30H,14-15H2,1-5H3,(H,31,35).

What are the key properties of 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide?

3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide has a molecular weight of 531.64 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 168867057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).