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

C24H22FN5O3 — CID 58164036

IUPAC3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCON(C)C(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CO2
InChIInChI=1S/C24H22FN5O3/c1-30(32-2)23(31)13-3-4-22-15(7-13)8-16(12-33-22)20-11-17-18(25)9-14(10-21(17)28-20)19-5-6-27-24(26)29-19/h3-7,9-10,16H,8,11-12H2,1-2H3,(H2,26,27,29)
InChIKeyBWFDJTUWDAZASU-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.38
Rot. Bonds4

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

3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 58164036) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID58164036
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCON(C)C(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CO2
InChIInChI=1S/C24H22FN5O3/c1-30(32-2)23(31)13-3-4-22-15(7-13)8-16(12-33-22)20-11-17-18(25)9-14(10-21(17)28-20)19-5-6-27-24(26)29-19/h3-7,9-10,16H,8,11-12H2,1-2H3,(H2,26,27,29)
InChIKeyBWFDJTUWDAZASU-UHFFFAOYSA-N
XLogP3.38
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxy-N,N-diethylbenzamide
CID 46898100
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CID 3702531
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401
(S)-N-isobutyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886114
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886117
(S)-4-((N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamido)methyl)piperidine-1-carboxamide
CID 46886134
[4-(7-Methylquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466461
4-[[3-(2,3-Dihydro-1-benzofuran-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
CID 66763392
N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-4-methylbenzenecarboxamide
CID 3270154
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127028642
4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethoxy]-N-hydroxybenzamide
CID 134141659
N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-4-fluorobenzenecarboxamide
CID 3723579

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 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) is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-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-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide is CON(C)C(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CO2.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is BWFDJTUWDAZASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-30(32-2)23(31)13-3-4-22-15(7-13)8-16(12-33-22)20-11-17-18(25)9-14(10-21(17)28-20)19-5-6-27-24(26)29-19/h3-7,9-10,16H,8,11-12H2,1-2H3,(H2,26,27,29).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 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-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 58164036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).