2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

C29H36N8O2S — CID 167201597

About 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 167201597) has the molecular formula C29H36N8O2S and a molecular weight of 560.73 g/mol. Its IUPAC name is 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 167201597
• Molecular Formula: C29H36N8O2S
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2cc(C)c3c(c2)CN(C2CCC2)CC3)nc1Nc1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C29H36N8O2S/c1-5-13-30-28(38)24-17-31-29(35-27(24)34-25-10-7-11-26(33-25)36-40(3,4)39)32-21-15-19(2)23-12-14-37(18-20(23)16-21)22-8-6-9-22/h5,7,10-11,15-17,22H,1,6,8-9,12-14,18H2,2-4H3,(H,30,38)(H2,31,32,33,34,35)
• InChIKey: FLOCCGTUPUWOIN-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 124.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 167201597) is 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2cc(C)c3c(c2)CN(C2CCC2)CC3)nc1Nc1cccc(N=S(C)(C)=O)n1.

What is the InChIKey of 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is FLOCCGTUPUWOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2S/c1-5-13-30-28(38)24-17-31-29(35-27(24)34-25-10-7-11-26(33-25)36-40(3,4)39)32-21-15-19(2)23-12-14-37(18-20(23)16-21)22-8-6-9-22/h5,7,10-11,15-17,22H,1,6,8-9,12-14,18H2,2-4H3,(H,30,38)(H2,31,32,33,34,35).

What are the key properties of 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 560.73 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 167201597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).