4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile

C24H27N9OS — CID 171605779

IUPAC4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)nc3c2C(CCC3)C1
InChIInChI=1S/C24H27N9OS/c1-33-13-15-6-4-7-18-22(15)16(14-33)10-21(27-18)30-24-26-12-17(11-25)23(31-24)29-19-8-5-9-20(28-19)32-35(2,3)34/h5,8-10,12,15H,4,6-7,13-14H2,1-3H3,(H2,26,27,28,29,30,31)
InChIKeyOGOJSOHNCSDAFN-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.85
Rot. Bonds5

About 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605779) has the molecular formula C24H27N9OS and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile
PubChem CID171605779
Molecular FormulaC24H27N9OS
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)nc3c2C(CCC3)C1
InChIInChI=1S/C24H27N9OS/c1-33-13-15-6-4-7-18-22(15)16(14-33)10-21(27-18)30-24-26-12-17(11-25)23(31-24)29-19-8-5-9-20(28-19)32-35(2,3)34/h5,8-10,12,15H,4,6-7,13-14H2,1-3H3,(H2,26,27,28,29,30,31)
InChIKeyOGOJSOHNCSDAFN-UHFFFAOYSA-N
XLogP3.85
TPSA132.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-cyclopropyl-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171605791
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile
CID 171606041
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethenyl-2-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605937
4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171606118
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
4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605720
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247972
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[[5-(2-hydroxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
CID 167248424
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(5-ethynyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247796
2-[[(9aS)-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171605733
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-pyrazolidin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carbonitrile
CID 171918901
2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171605902

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile (CID 171605779) is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)nc3c2C(CCC3)C1.
What is the InChIKey of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is OGOJSOHNCSDAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9OS/c1-33-13-15-6-4-7-18-22(15)16(14-33)10-21(27-18)30-24-26-12-17(11-25)23(31-24)29-19-8-5-9-20(28-19)32-35(2,3)34/h5,8-10,12,15H,4,6-7,13-14H2,1-3H3,(H2,26,27,28,29,30,31).
What are the key properties of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile?
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 489.61 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).