4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile

C27H32N8OS — CID 167248040

About 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 167248040) has the molecular formula C27H32N8OS and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 167248040
• Molecular Formula: C27H32N8OS
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.24
• IUPAC Name: 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile
• SMILES: CC(C)c1cc(Nc2ncc(C#N)c(Nc3cccc(N=S(C)(C)=O)n3)n2)cc2c1C1(CC1)CN(C)C2
• InChI: InChI=1S/C27H32N8OS/c1-17(2)21-12-20(11-18-15-35(3)16-27(9-10-27)24(18)21)30-26-29-14-19(13-28)25(33-26)32-22-7-6-8-23(31-22)34-37(4,5)36/h6-8,11-12,14,17H,9-10,15-16H2,1-5H3,(H2,29,30,31,32,33)
• InChIKey: MPRGYYIHPPMQKE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile (CID 167248040) is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile is CC(C)c1cc(Nc2ncc(C#N)c(Nc3cccc(N=S(C)(C)=O)n3)n2)cc2c1C1(CC1)CN(C)C2.

What is the InChIKey of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile?

The InChIKey is MPRGYYIHPPMQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8OS/c1-17(2)21-12-20(11-18-15-35(3)16-27(9-10-27)24(18)21)30-26-29-14-19(13-28)25(33-26)32-22-7-6-8-23(31-22)34-37(4,5)36/h6-8,11-12,14,17H,9-10,15-16H2,1-5H3,(H2,29,30,31,32,33).

What are the key properties of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile?

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 516.68 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 167248040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).