[5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone

C29H37N7OS2 — CID 176938412

IUPAC[5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone
SMILESCCN(C)c1cc(C)nc(N2CCN(Sc3ccc4c(c3)CCN4C(=O)c3ccccc3N(C)SC)CC2)n1
InChIInChI=1S/C29H37N7OS2/c1-6-32(3)27-19-21(2)30-29(31-27)34-15-17-35(18-16-34)39-23-11-12-25-22(20-23)13-14-36(25)28(37)24-9-7-8-10-26(24)33(4)38-5/h7-12,19-20H,6,13-18H2,1-5H3
InChIKeyYKHAVWNGLMLZAW-UHFFFAOYSA-N
MW563.80 g/mol
LogP4.99
Rot. Bonds8

About [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone

[5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone (PubChem CID 176938412) has the molecular formula C29H37N7OS2 and a molecular weight of 563.80 g/mol. Its IUPAC name is [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone.

Molecular Properties

Compound Name[5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone
PubChem CID176938412
Molecular FormulaC29H37N7OS2
Molecular Weight563.80 g/mol
Exact Mass563.25
IUPAC Name[5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone
SMILESCCN(C)c1cc(C)nc(N2CCN(Sc3ccc4c(c3)CCN4C(=O)c3ccccc3N(C)SC)CC2)n1
InChIInChI=1S/C29H37N7OS2/c1-6-32(3)27-19-21(2)30-29(31-27)34-15-17-35(18-16-34)39-23-11-12-25-22(20-23)13-14-36(25)28(37)24-9-7-8-10-26(24)33(4)38-5/h7-12,19-20H,6,13-18H2,1-5H3
InChIKeyYKHAVWNGLMLZAW-UHFFFAOYSA-N
XLogP4.99
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.80
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone with MolForge

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Related Compounds

[5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone
CID 176938285
N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine
CID 176993556
2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 176938420
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 121031818
4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 91216839
1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone
CID 156725796
N,N-diethyl-1-(6-methylpyridine-2-carbonyl)-2,3-dihydroindole-5-sulfonamide
CID 32784650
N-benzyl-N,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909437
(2-ethylsulfanylphenyl)-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)methanone
CID 91624751
2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane
CID 176938421
3,4-dihydro-2H-quinolin-1-yl-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109322335
[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109334352

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone?
The IUPAC name of [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone (CID 176938412) is [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone.
What is the SMILES notation for [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone?
The canonical SMILES for [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone is CCN(C)c1cc(C)nc(N2CCN(Sc3ccc4c(c3)CCN4C(=O)c3ccccc3N(C)SC)CC2)n1.
What is the InChIKey of [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone?
The InChIKey is YKHAVWNGLMLZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7OS2/c1-6-32(3)27-19-21(2)30-29(31-27)34-15-17-35(18-16-34)39-23-11-12-25-22(20-23)13-14-36(25)28(37)24-9-7-8-10-26(24)33(4)38-5/h7-12,19-20H,6,13-18H2,1-5H3.
What are the key properties of [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone?
[5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone has a molecular weight of 563.80 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone is sourced from PubChem (CID 176938412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).