4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine

C30H33FN4O2S — CID 25255913

IUPAC4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1ccc(-c2cc(OC(C)C)ccc2F)s1
InChIInChI=1S/C30H33FN4O2S/c1-20(2)37-24-10-11-26(31)25(18-24)27-12-13-28(38-27)29-21(3)19-32-30(34-29)33-22-6-8-23(9-7-22)36-17-16-35-14-4-5-15-35/h6-13,18-20H,4-5,14-17H2,1-3H3,(H,32,33,34)
InChIKeyQDQKUPHRNVONDG-UHFFFAOYSA-N
MW532.69 g/mol
LogP7.33
Rot. Bonds10

About 4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine

4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 25255913) has the molecular formula C30H33FN4O2S and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
PubChem CID25255913
Molecular FormulaC30H33FN4O2S
Molecular Weight532.69 g/mol
Exact Mass532.23
IUPAC Name4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1ccc(-c2cc(OC(C)C)ccc2F)s1
InChIInChI=1S/C30H33FN4O2S/c1-20(2)37-24-10-11-26(31)25(18-24)27-12-13-28(38-27)29-21(3)19-32-30(34-29)33-22-6-8-23(9-7-22)36-17-16-35-14-4-5-15-35/h6-13,18-20H,4-5,14-17H2,1-3H3,(H,32,33,34)
InChIKeyQDQKUPHRNVONDG-UHFFFAOYSA-N
XLogP7.33
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (CID 25255913) is 4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1ccc(-c2cc(OC(C)C)ccc2F)s1.
What is the InChIKey of 4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is QDQKUPHRNVONDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2S/c1-20(2)37-24-10-11-26(31)25(18-24)27-12-13-28(38-27)29-21(3)19-32-30(34-29)33-22-6-8-23(9-7-22)36-17-16-35-14-4-5-15-35/h6-13,18-20H,4-5,14-17H2,1-3H3,(H,32,33,34).
What are the key properties of 4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 532.69 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-fluoro-5-propan-2-yloxyphenyl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25255913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).