9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine

C22H18N4S — CID 10690537

IUPAC9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine
SMILESC[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3cccs3)nc21
InChIInChI=1S/C22H18N4S/c1-14(15-8-3-2-4-9-15)26-17-11-6-5-10-16(17)19-20(23)24-21(25-22(19)26)18-12-7-13-27-18/h2-14H,1H3,(H2,23,24,25)/t14-/m1/s1
InChIKeyLWPYMLRXIXZMKH-CQSZACIVSA-N
MW370.48 g/mol
LogP5.50
Rot. Bonds3

About 9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine

9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine (PubChem CID 10690537) has the molecular formula C22H18N4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine
PubChem CID10690537
Molecular FormulaC22H18N4S
Molecular Weight370.48 g/mol
Exact Mass370.13
IUPAC Name9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine
SMILESC[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3cccs3)nc21
InChIInChI=1S/C22H18N4S/c1-14(15-8-3-2-4-9-15)26-17-11-6-5-10-16(17)19-20(23)24-21(25-22(19)26)18-12-7-13-27-18/h2-14H,1H3,(H2,23,24,25)/t14-/m1/s1
InChIKeyLWPYMLRXIXZMKH-CQSZACIVSA-N
XLogP5.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(thiophen-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3235425
1-Benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2021006
Benzyl-(2-thiophen-2-yl-quinazolin-4-yl)-amine
CID 2573787
5,6-Diphenyl-7-thiophen-2-yl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11234357
7-(5,6-Dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 52918390
7-(5,6-Dimethyl-2-thiophen-3-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 67607902
6-Thiophen-2-yl-6,12-dihydrobenzimidazolo[1,2-c]quinazoline
CID 3818611
4-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 137661231
N-methyl-2-pyridin-3-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 2475524
N4-[3-(dimethylamino)propyl]-N2-methyl-6-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 76310732
6-(4-aminophenyl)-N4-[3-(dimethylamino)propyl]-N2-methyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 76317939
1-[(2-methylphenyl)methyl]-2-(thiophen-2-yl)-1H-1,3-benzodiazole
CID 962311

Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine?
The IUPAC name of 9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine (CID 10690537) is 9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine is C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3cccs3)nc21.
What is the InChIKey of 9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine?
The InChIKey is LWPYMLRXIXZMKH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18N4S/c1-14(15-8-3-2-4-9-15)26-17-11-6-5-10-16(17)19-20(23)24-21(25-22(19)26)18-12-7-13-27-18/h2-14H,1H3,(H2,23,24,25)/t14-/m1/s1.
What are the key properties of 9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine?
9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine has a molecular weight of 370.48 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-phenylethyl]-2-thiophen-2-ylpyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 10690537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).