N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine

C23H21FN6OS — CID 25159460

IUPACN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ncc(-c2cc3ncnc(NCCc4c(C)[nH]c5c(F)ccc(C)c45)c3s2)cn1
InChIInChI=1S/C23H21FN6OS/c1-12-4-5-16(24)20-19(12)15(13(2)30-20)6-7-25-22-21-17(28-11-29-22)8-18(32-21)14-9-26-23(31-3)27-10-14/h4-5,8-11,30H,6-7H2,1-3H3,(H,25,28,29)
InChIKeyCUTWJHVYFBLNJC-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.05
Rot. Bonds6

About N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine

N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 25159460) has the molecular formula C23H21FN6OS and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID25159460
Molecular FormulaC23H21FN6OS
Molecular Weight448.53 g/mol
Exact Mass448.15
IUPAC NameN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ncc(-c2cc3ncnc(NCCc4c(C)[nH]c5c(F)ccc(C)c45)c3s2)cn1
InChIInChI=1S/C23H21FN6OS/c1-12-4-5-16(24)20-19(12)15(13(2)30-20)6-7-25-22-21-17(28-11-29-22)8-18(32-21)14-9-26-23(31-3)27-10-14/h4-5,8-11,30H,6-7H2,1-3H3,(H,25,28,29)
InChIKeyCUTWJHVYFBLNJC-UHFFFAOYSA-N
XLogP5.05
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine (CID 25159460) is N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine is COc1ncc(-c2cc3ncnc(NCCc4c(C)[nH]c5c(F)ccc(C)c45)c3s2)cn1.
What is the InChIKey of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CUTWJHVYFBLNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6OS/c1-12-4-5-16(24)20-19(12)15(13(2)30-20)6-7-25-22-21-17(28-11-29-22)8-18(32-21)14-9-26-23(31-3)27-10-14/h4-5,8-11,30H,6-7H2,1-3H3,(H,25,28,29).
What are the key properties of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine?
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 448.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-methoxypyrimidin-5-yl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25159460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).