3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide

C31H28FN5O3 — CID 58164110

IUPAC3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)CC(C2=Nc4cc(-c5ccnc(N)n5)cc(F)c4C2)CO3)cc1
InChIInChI=1S/C31H28FN5O3/c1-39-23-5-2-18(3-6-23)8-10-34-30(38)19-4-7-29-21(12-19)13-22(17-40-29)27-16-24-25(32)14-20(15-28(24)36-27)26-9-11-35-31(33)37-26/h2-7,9,11-12,14-15,22H,8,10,13,16-17H2,1H3,(H,34,38)(H2,33,35,37)
InChIKeyKUGOFAZQHDHEGH-UHFFFAOYSA-N
MW537.60 g/mol
LogP4.73
Rot. Bonds7

About 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide

3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 58164110) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID58164110
Molecular FormulaC31H28FN5O3
Molecular Weight537.60 g/mol
Exact Mass537.22
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)CC(C2=Nc4cc(-c5ccnc(N)n5)cc(F)c4C2)CO3)cc1
InChIInChI=1S/C31H28FN5O3/c1-39-23-5-2-18(3-6-23)8-10-34-30(38)19-4-7-29-21(12-19)13-22(17-40-29)27-16-24-25(32)14-20(15-28(24)36-27)26-9-11-35-31(33)37-26/h2-7,9,11-12,14-15,22H,8,10,13,16-17H2,1H3,(H,34,38)(H2,33,35,37)
InChIKeyKUGOFAZQHDHEGH-UHFFFAOYSA-N
XLogP4.73
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
Kinase inhibitor, 5
CID 71463554
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11213310
(3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11271115
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(4-(1-methylpiperidin-4-yloxy)phenyl)benzamide
CID 16086101
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-N-cyclopropyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 44563190
3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-N-benzylchroman-6-carboxamide
CID 44563191
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881514

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 58164110) is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)CC(C2=Nc4cc(-c5ccnc(N)n5)cc(F)c4C2)CO3)cc1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is KUGOFAZQHDHEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O3/c1-39-23-5-2-18(3-6-23)8-10-34-30(38)19-4-7-29-21(12-19)13-22(17-40-29)27-16-24-25(32)14-20(15-28(24)36-27)26-9-11-35-31(33)37-26/h2-7,9,11-12,14-15,22H,8,10,13,16-17H2,1H3,(H,34,38)(H2,33,35,37).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 4.73, 7 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)-4-fluoro-3H-indol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 58164110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).