2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide

C34H47N5O3S — CID 145396109

About 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide

2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide (PubChem CID 145396109) has the molecular formula C34H47N5O3S and a molecular weight of 605.85 g/mol. Its IUPAC name is 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide.

Molecular Properties

• Compound Name: 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide
• PubChem CID: 145396109
• Molecular Formula: C34H47N5O3S
• Molecular Weight: 605.85 g/mol
• Exact Mass: 605.34
• IUPAC Name: 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide
• SMILES: CC(C)(C)C.CCCCC(=O)N(C)CC(Oc1cccc(N2CCN(C)c3nc(SC)ncc3C2=O)c1)c1ccccc1
• InChI: InChI=1S/C29H35N5O3S.C5H12/c1-5-6-15-26(35)33(3)20-25(21-11-8-7-9-12-21)37-23-14-10-13-22(18-23)34-17-16-32(2)27-24(28(34)36)19-30-29(31-27)38-4;1-5(2,3)4/h7-14,18-19,25H,5-6,15-17,20H2,1-4H3;1-4H3
• InChIKey: HKJQLSIJQRMWPU-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.85
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide?

The IUPAC name of 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide (CID 145396109) is 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide.

What is the SMILES notation for 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide?

The canonical SMILES for 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide is CC(C)(C)C.CCCCC(=O)N(C)CC(Oc1cccc(N2CCN(C)c3nc(SC)ncc3C2=O)c1)c1ccccc1.

What is the InChIKey of 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide?

The InChIKey is HKJQLSIJQRMWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S.C5H12/c1-5-6-15-26(35)33(3)20-25(21-11-8-7-9-12-21)37-23-14-10-13-22(18-23)34-17-16-32(2)27-24(28(34)36)19-30-29(31-27)38-4;1-5(2,3)4/h7-14,18-19,25H,5-6,15-17,20H2,1-4H3;1-4H3.

What are the key properties of 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide?

2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide has a molecular weight of 605.85 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropane;N-methyl-N-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]pentanamide is sourced from PubChem (CID 145396109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).