(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C15H16N6OS — CID 7600434

IUPAC(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nc(N)nc(N)n1
InChIInChI=1S/C15H16N6OS/c1-7-11(9-5-3-4-6-10(9)18-7)12(22)8(2)23-15-20-13(16)19-14(17)21-15/h3-6,8,18H,1-2H3,(H4,16,17,19,20,21)/t8-/m1/s1
InChIKeyZDPORSIBACPYEL-MRVPVSSYSA-N
MW328.40 g/mol
LogP2.19
Rot. Bonds4

About (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 7600434) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID7600434
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nc(N)nc(N)n1
InChIInChI=1S/C15H16N6OS/c1-7-11(9-5-3-4-6-10(9)18-7)12(22)8(2)23-15-20-13(16)19-14(17)21-15/h3-6,8,18H,1-2H3,(H4,16,17,19,20,21)/t8-/m1/s1
InChIKeyZDPORSIBACPYEL-MRVPVSSYSA-N
XLogP2.19
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 135739724
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8633540
(2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41351952
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7457025
1-(2-methyl-1H-indol-3-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16607527
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 17434552
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2608416
3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682281
3-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682279
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263044
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 9407831

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 7600434) is (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nc(N)nc(N)n1.
What is the InChIKey of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is ZDPORSIBACPYEL-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-7-11(9-5-3-4-6-10(9)18-7)12(22)8(2)23-15-20-13(16)19-14(17)21-15/h3-6,8,18H,1-2H3,(H4,16,17,19,20,21)/t8-/m1/s1.
What are the key properties of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 328.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 7600434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).