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

C31H28FN5O3 — CID 156759888

IUPAC6-[4-(1,3-benzoxazol-2-yl)-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)ccc1-c1nc2ccccc2o1
InChIInChI=1S/C31H28FN5O3/c1-4-39-28-16-20(9-10-21(28)31-36-24-7-5-6-8-27(24)40-31)25-17-29(35-18-34-25)33-13-14-37-19(2)15-22-26(38-3)12-11-23(32)30(22)37/h5-12,15-18H,4,13-14H2,1-3H3,(H,33,34,35)
InChIKeyLUSKEUMINUGMBF-UHFFFAOYSA-N
MW537.60 g/mol
LogP6.87
Rot. Bonds9

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

6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 156759888) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is 6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
PubChem CID156759888
Molecular FormulaC31H28FN5O3
Molecular Weight537.60 g/mol
Exact Mass537.22
IUPAC Name6-[4-(1,3-benzoxazol-2-yl)-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)ccc1-c1nc2ccccc2o1
InChIInChI=1S/C31H28FN5O3/c1-4-39-28-16-20(9-10-21(28)31-36-24-7-5-6-8-27(24)40-31)25-17-29(35-18-34-25)33-13-14-37-19(2)15-22-26(38-3)12-11-23(32)30(22)37/h5-12,15-18H,4,13-14H2,1-3H3,(H,33,34,35)
InChIKeyLUSKEUMINUGMBF-UHFFFAOYSA-N
XLogP6.87
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (CID 156759888) is 6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[4-(1,3-benzoxazol-2-yl)-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)ccc1-c1nc2ccccc2o1.
What is the InChIKey of 6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is LUSKEUMINUGMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O3/c1-4-39-28-16-20(9-10-21(28)31-36-24-7-5-6-8-27(24)40-31)25-17-29(35-18-34-25)33-13-14-37-19(2)15-22-26(38-3)12-11-23(32)30(22)37/h5-12,15-18H,4,13-14H2,1-3H3,(H,33,34,35).
What are the key properties of 6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 537.60 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzoxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 156759888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).