3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol

C25H26N4O4 — CID 58164240

IUPAC3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol
SMILESCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OCCCO)c3C1)CO2
InChIInChI=1S/C25H26N4O4/c1-31-18-3-4-23-16(10-18)9-17(14-33-23)21-13-19-22(28-21)11-15(12-24(19)32-8-2-7-30)20-5-6-27-25(26)29-20/h3-6,10-12,17,30H,2,7-9,13-14H2,1H3,(H2,26,27,29)
InChIKeyLNIITZNEZAEESL-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.38
Rot. Bonds7

About 3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol

3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol (PubChem CID 58164240) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol
PubChem CID58164240
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol
SMILESCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OCCCO)c3C1)CO2
InChIInChI=1S/C25H26N4O4/c1-31-18-3-4-23-16(10-18)9-17(14-33-23)21-13-19-22(28-21)11-15(12-24(19)32-8-2-7-30)20-5-6-27-25(26)29-20/h3-6,10-12,17,30H,2,7-9,13-14H2,1H3,(H2,26,27,29)
InChIKeyLNIITZNEZAEESL-UHFFFAOYSA-N
XLogP3.38
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[3-(dimethylamino)propoxy]-3H-indol-6-yl]pyrimidin-2-amine;4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-(2-morpholin-4-ylethoxy)-3H-indol-6-yl]pyrimidin-2-amine;4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1-methylpiperidin-4-yl)oxy-3H-indol-6-yl]pyrimidin-2-amine;4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine;4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(2-morpholin-4-ylethoxy)-3H-indol-6-yl]pyrimidin-2-amine;4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine
CID 157203807
3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 58164161
2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide
CID 143949607
4-[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine
CID 68573140
N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310901
4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine
CID 70908788
N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075916
6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310686
2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine
CID 70908897
5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine
CID 68573357
5-[2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,3-benzoxazol-6-yl]pyrimidin-2-amine
CID 129390924
4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 58164205

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol (CID 58164240) is 3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol is COc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OCCCO)c3C1)CO2.
What is the InChIKey of 3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol?
The InChIKey is LNIITZNEZAEESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-31-18-3-4-23-16(10-18)9-17(14-33-23)21-13-19-22(28-21)11-15(12-24(19)32-8-2-7-30)20-5-6-27-25(26)29-20/h3-6,10-12,17,30H,2,7-9,13-14H2,1H3,(H2,26,27,29).
What are the key properties of 3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol?
3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol has a molecular weight of 446.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-indol-4-yl]oxy]propan-1-ol is sourced from PubChem (CID 58164240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).