6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine

C29H34FN5O2 — CID 156759860

IUPAC6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)ccc1CNC1CCC1
InChIInChI=1S/C29H34FN5O2/c1-4-37-27-15-20(8-9-21(27)17-32-22-6-5-7-22)25-16-28(34-18-33-25)31-12-13-35-19(2)14-23-26(36-3)11-10-24(30)29(23)35/h8-11,14-16,18,22,32H,4-7,12-13,17H2,1-3H3,(H,31,33,34)
InChIKeyUVBJHSIMGZDSSK-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.71
Rot. Bonds11

About 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine

6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 156759860) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
PubChem CID156759860
Molecular FormulaC29H34FN5O2
Molecular Weight503.62 g/mol
Exact Mass503.27
IUPAC Name6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)ccc1CNC1CCC1
InChIInChI=1S/C29H34FN5O2/c1-4-37-27-15-20(8-9-21(27)17-32-22-6-5-7-22)25-16-28(34-18-33-25)31-12-13-35-19(2)14-23-26(36-3)11-10-24(30)29(23)35/h8-11,14-16,18,22,32H,4-7,12-13,17H2,1-3H3,(H,31,33,34)
InChIKeyUVBJHSIMGZDSSK-UHFFFAOYSA-N
XLogP5.71
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine with MolForge

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Related Compounds

N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
5-[(1E)-(methoxyimino)methyl]-6-[(1-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646048
5-[(1E)-(methoxyimino)methyl]-6-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646049
6-[(4-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646051
6-[(6-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646052
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-(propoxyimino)methyl]pyrimidin-4-amine
CID 23646053
5-[(1E)-(butoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646054
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-en-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646055
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-yn-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646056
5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057
5-[(1E)-[(benzyloxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646058

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (CID 156759860) is 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)ccc1CNC1CCC1.
What is the InChIKey of 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is UVBJHSIMGZDSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-4-37-27-15-20(8-9-21(27)17-32-22-6-5-7-22)25-16-28(34-18-33-25)31-12-13-35-19(2)14-23-26(36-3)11-10-24(30)29(23)35/h8-11,14-16,18,22,32H,4-7,12-13,17H2,1-3H3,(H,31,33,34).
What are the key properties of 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 503.62 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(cyclobutylamino)methyl]-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 156759860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).