3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide

C29H27N5O2S — CID 58164208

IUPAC3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(CNC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)ccc3C1)CO2)c1cccs1
InChIInChI=1S/C29H27N5O2S/c1-17(27-3-2-10-37-27)15-32-28(35)20-6-7-26-21(11-20)12-22(16-36-26)25-14-19-5-4-18(13-24(19)33-25)23-8-9-31-29(30)34-23/h2-11,13,17,22H,12,14-16H2,1H3,(H,32,35)(H2,30,31,34)
InChIKeyMEKVAFJVZDFASZ-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.20
Rot. Bonds6

About 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide

3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 58164208) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID58164208
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(CNC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)ccc3C1)CO2)c1cccs1
InChIInChI=1S/C29H27N5O2S/c1-17(27-3-2-10-37-27)15-32-28(35)20-6-7-26-21(11-20)12-22(16-36-26)25-14-19-5-4-18(13-24(19)33-25)23-8-9-31-29(30)34-23/h2-11,13,17,22H,12,14-16H2,1H3,(H,32,35)(H2,30,31,34)
InChIKeyMEKVAFJVZDFASZ-UHFFFAOYSA-N
XLogP5.20
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310508
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-3-methyl-N-piperidin-4-ylbenzamide
CID 162667927
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
CID 164617301
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
CID 164621254
N-(4-methoxyphenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414446
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 67062444
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 67062524
N-({5-fluoro-7-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-thiophenecarboxamide
CID 45228948
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117075710
3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117075975
N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide
CID 53345430
1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one
CID 58164022

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 58164208) is 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide is CC(CNC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)ccc3C1)CO2)c1cccs1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is MEKVAFJVZDFASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-17(27-3-2-10-37-27)15-32-28(35)20-6-7-26-21(11-20)12-22(16-36-26)25-14-19-5-4-18(13-24(19)33-25)23-8-9-31-29(30)34-23/h2-11,13,17,22H,12,14-16H2,1H3,(H,32,35)(H2,30,31,34).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 58164208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).