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

C28H25N5O2S — CID 58164027

IUPAC3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3c(c2)N=C(C2COc4ccc(C(=O)NCCc5cccs5)cc4C2)C3)n1
InChIInChI=1S/C28H25N5O2S/c29-28-31-10-8-23(33-28)17-3-4-18-15-25(32-24(18)14-17)21-13-20-12-19(5-6-26(20)35-16-21)27(34)30-9-7-22-2-1-11-36-22/h1-6,8,10-12,14,21H,7,9,13,15-16H2,(H,30,34)(H2,29,31,33)
InChIKeyBTQISXRCHYPEEN-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.64
Rot. Bonds6

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

3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 58164027) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID58164027
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3c(c2)N=C(C2COc4ccc(C(=O)NCCc5cccs5)cc4C2)C3)n1
InChIInChI=1S/C28H25N5O2S/c29-28-31-10-8-23(33-28)17-3-4-18-15-25(32-24(18)14-17)21-13-20-12-19(5-6-26(20)35-16-21)27(34)30-9-7-22-2-1-11-36-22/h1-6,8,10-12,14,21H,7,9,13,15-16H2,(H,30,34)(H2,29,31,33)
InChIKeyBTQISXRCHYPEEN-UHFFFAOYSA-N
XLogP4.64
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.64
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
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
5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 16036785
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
3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 58164036

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-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-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 58164027) is 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-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-ylethyl)-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-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is Nc1nccc(-c2ccc3c(c2)N=C(C2COc4ccc(C(=O)NCCc5cccs5)cc4C2)C3)n1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is BTQISXRCHYPEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c29-28-31-10-8-23(33-28)17-3-4-18-15-25(32-24(18)14-17)21-13-20-12-19(5-6-26(20)35-16-21)27(34)30-9-7-22-2-1-11-36-22/h1-6,8,10-12,14,21H,7,9,13,15-16H2,(H,30,34)(H2,29,31,33).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 4.64, 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-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 58164027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).