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

C29H36FN5O2 — CID 171991021

IUPAC6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)ccc1CNCC(C)C
InChIInChI=1S/C29H36FN5O2/c1-6-37-27-14-21(7-8-22(27)17-31-16-19(2)3)25-15-28(34-18-33-25)32-11-12-35-20(4)13-23-26(36-5)10-9-24(30)29(23)35/h7-10,13-15,18-19,31H,6,11-12,16-17H2,1-5H3,(H,32,33,34)
InChIKeySAEZBEGTSOJFGE-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.81
Rot. Bonds12

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

6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 171991021) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
PubChem CID171991021
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC Name6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)ccc1CNCC(C)C
InChIInChI=1S/C29H36FN5O2/c1-6-37-27-14-21(7-8-22(27)17-31-16-19(2)3)25-15-28(34-18-33-25)32-11-12-35-20(4)13-23-26(36-5)10-9-24(30)29(23)35/h7-10,13-15,18-19,31H,6,11-12,16-17H2,1-5H3,(H,32,33,34)
InChIKeySAEZBEGTSOJFGE-UHFFFAOYSA-N
XLogP5.81
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
CID 156759866
2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 156760065
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1H-indol-5-yl)pyrimidin-4-amine
CID 135333256
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 156760079
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-quinolin-6-ylpyrimidin-4-amine
CID 135333261
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindazol-6-yl)pyrimidin-4-amine
CID 135333474
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine
CID 156759916
2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156759917
1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone
CID 135333170
4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333460
2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
CID 135333737
2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135333598

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (CID 171991021) is 6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-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)ccc1CNCC(C)C.
What is the InChIKey of 6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is SAEZBEGTSOJFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-6-37-27-14-21(7-8-22(27)17-31-16-19(2)3)25-15-28(34-18-33-25)32-11-12-35-20(4)13-23-26(36-5)10-9-24(30)29(23)35/h7-10,13-15,18-19,31H,6,11-12,16-17H2,1-5H3,(H,32,33,34).
What are the key properties of 6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 505.64 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethoxy-4-[(2-methylpropylamino)methyl]phenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 171991021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).