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

C27H23N5O2S — CID 58164032

IUPAC3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3c(c2)N=C(C2COc4ccc(C(=O)NCc5cccs5)cc4C2)C3)n1
InChIInChI=1S/C27H23N5O2S/c28-27-29-8-7-22(32-27)16-3-4-17-13-24(31-23(17)12-16)20-11-19-10-18(5-6-25(19)34-15-20)26(33)30-14-21-2-1-9-35-21/h1-10,12,20H,11,13-15H2,(H,30,33)(H2,28,29,32)
InChIKeyYHUOMHLXJUUBCC-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.60
Rot. Bonds5

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

3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 58164032) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID58164032
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3c(c2)N=C(C2COc4ccc(C(=O)NCc5cccs5)cc4C2)C3)n1
InChIInChI=1S/C27H23N5O2S/c28-27-29-8-7-22(32-27)16-3-4-17-13-24(31-23(17)12-16)20-11-19-10-18(5-6-25(19)34-15-20)26(33)30-14-21-2-1-9-35-21/h1-10,12,20H,11,13-15H2,(H,30,33)(H2,28,29,32)
InChIKeyYHUOMHLXJUUBCC-UHFFFAOYSA-N
XLogP4.60
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.60
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-[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
[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-3-ylmethanone
CID 132455363
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
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
[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-cyclopropylmethanone
CID 58164091

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 58164032) is 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide is Nc1nccc(-c2ccc3c(c2)N=C(C2COc4ccc(C(=O)NCc5cccs5)cc4C2)C3)n1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is YHUOMHLXJUUBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c28-27-29-8-7-22(32-27)16-3-4-17-13-24(31-23(17)12-16)20-11-19-10-18(5-6-25(19)34-15-20)26(33)30-14-21-2-1-9-35-21/h1-10,12,20H,11,13-15H2,(H,30,33)(H2,28,29,32).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 4.60, 5 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-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 58164032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).