1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one

C26H25FN4O2 — CID 58164022

IUPAC1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one
SMILESCCCCC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CO2
InChIInChI=1S/C26H25FN4O2/c1-2-3-4-24(32)15-5-6-25-17(9-15)10-18(14-33-25)22-13-19-20(27)11-16(12-23(19)30-22)21-7-8-29-26(28)31-21/h5-9,11-12,18H,2-4,10,13-14H2,1H3,(H2,28,29,31)
InChIKeyBOFZOHJCJMDAMV-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.12
Rot. Bonds6

About 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one

1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one (PubChem CID 58164022) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one.

Molecular Properties

Compound Name1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one
PubChem CID58164022
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one
SMILESCCCCC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CO2
InChIInChI=1S/C26H25FN4O2/c1-2-3-4-24(32)15-5-6-25-17(9-15)10-18(14-33-25)22-13-19-20(27)11-16(12-23(19)30-22)21-7-8-29-26(28)31-21/h5-9,11-12,18H,2-4,10,13-14H2,1H3,(H2,28,29,31)
InChIKeyBOFZOHJCJMDAMV-UHFFFAOYSA-N
XLogP5.12
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[(4-ethylphenyl)amino]-7-(4-methoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one
CID 3601490
3-(2,3-Dihydro-benzofuran-5-yl)-2-pyrimidin-2-yl-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10992580
7-(4-methoxyphenyl)-2-(phenylamino)-7,8-dihydroquinazolin-5(6H)-one
CID 16490582
4-(3-Fluoro-4-methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide
CID 89554872
4-(2-Fluoro-4-methoxyphenyl)-7-(2-(2-methylpyrimidin-5-yl)ethyl)quinoline-2-carboxamide
CID 89554892
(2Z)-2-[(3,5-dimethylphenyl)imino]-7-(furan-2-yl)-2,6,7,8-tetrahydroquinazolin-5(1H)-one
CID 665837
1-[4-Methoxy-3-(quinazolin-4-yloxymethyl)phenyl]ethanone
CID 2462898
N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-4-methylbenzenecarboxamide
CID 3270154
2-[(3,5-dimethylphenyl)amino]-7-(4-methoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one
CID 3427774
N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-4-fluorobenzenecarboxamide
CID 3723579

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one?
The IUPAC name of 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) is 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one.
What is the SMILES notation for 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one?
The canonical SMILES for 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one is CCCCC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CO2.
What is the InChIKey of 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one?
The InChIKey is BOFZOHJCJMDAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-2-3-4-24(32)15-5-6-25-17(9-15)10-18(14-33-25)22-13-19-20(27)11-16(12-23(19)30-22)21-7-8-29-26(28)31-21/h5-9,11-12,18H,2-4,10,13-14H2,1H3,(H2,28,29,31).
What are the key properties of 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one?
1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one has a molecular weight of 444.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one is sourced from PubChem (CID 58164022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).