4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile

C27H30N8OS — CID 171605694

About 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605694) has the molecular formula C27H30N8OS and a molecular weight of 514.66 g/mol. Its IUPAC name is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 171605694
• Molecular Formula: C27H30N8OS
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.23
• IUPAC Name: 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile
• SMILES: CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc3c2C(C1)C1(CC3)CC1
• InChI: InChI=1S/C27H30N8OS/c1-35-15-18-12-20(11-17-7-8-27(9-10-27)21(16-35)24(17)18)30-26-29-14-19(13-28)25(33-26)32-22-5-4-6-23(31-22)34-37(2,3)36/h4-6,11-12,14,21H,7-10,15-16H2,1-3H3,(H2,29,30,31,32,33)
• InChIKey: IITDMXWYPSMPQP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	4.84
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-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile (CID 171605694) is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc3c2C(C1)C1(CC3)CC1.

What is the InChIKey of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile?

The InChIKey is IITDMXWYPSMPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8OS/c1-35-15-18-12-20(11-17-7-8-27(9-10-27)21(16-35)24(17)18)30-26-29-14-19(13-28)25(33-26)32-22-5-4-6-23(31-22)34-37(2,3)36/h4-6,11-12,14,21H,7-10,15-16H2,1-3H3,(H2,29,30,31,32,33).

What are the key properties of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile?

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 514.66 g/mol, XLogP of 4.84, 5 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-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).