6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine

C29H30FN5O3 — CID 171991054

IUPAC6-[4-(4,5-dimethyl-1,3-oxazol-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-c1nc(C)c(C)o1
InChIInChI=1S/C29H30FN5O3/c1-6-37-26-14-20(7-8-21(26)29-34-18(3)19(4)38-29)24-15-27(33-16-32-24)31-11-12-35-17(2)13-22-25(36-5)10-9-23(30)28(22)35/h7-10,13-16H,6,11-12H2,1-5H3,(H,31,32,33)
InChIKeyPGTVAFFHVMWHIT-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.34
Rot. Bonds9

About 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine

6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 171991054) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
PubChem CID171991054
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name6-[4-(4,5-dimethyl-1,3-oxazol-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-c1nc(C)c(C)o1
InChIInChI=1S/C29H30FN5O3/c1-6-37-26-14-20(7-8-21(26)29-34-18(3)19(4)38-29)24-15-27(33-16-32-24)31-11-12-35-17(2)13-22-25(36-5)10-9-23(30)28(22)35/h7-10,13-16H,6,11-12H2,1-5H3,(H,31,32,33)
InChIKeyPGTVAFFHVMWHIT-UHFFFAOYSA-N
XLogP6.34
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (CID 171991054) is 6-[4-(4,5-dimethyl-1,3-oxazol-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-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[4-(4,5-dimethyl-1,3-oxazol-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-c1nc(C)c(C)o1.
What is the InChIKey of 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is PGTVAFFHVMWHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-6-37-26-14-20(7-8-21(26)29-34-18(3)19(4)38-29)24-15-27(33-16-32-24)31-11-12-35-17(2)13-22-25(36-5)10-9-23(30)28(22)35/h7-10,13-16H,6,11-12H2,1-5H3,(H,31,32,33).
What are the key properties of 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 515.59 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)-3-ethoxyphenyl]-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 171991054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).