5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C37H43FN4O5S — CID 123205869

About 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 123205869) has the molecular formula C37H43FN4O5S and a molecular weight of 674.84 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 123205869
• Molecular Formula: C37H43FN4O5S
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.29
• IUPAC Name: 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: COc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)CO)cc3)nc2)c(F)c1OC1CCCC1
• InChI: InChI=1S/C37H43FN4O5S/c1-22(21-43)41-35(44)28(42-36(45)30-16-17-31(48-30)37(2,3)4)18-23-10-12-24(13-11-23)34-39-19-25(20-40-34)27-14-15-29(46-5)33(32(27)38)47-26-8-6-7-9-26/h10-17,19-20,22,26,28,43H,6-9,18,21H2,1-5H3,(H,41,44)(H,42,45)
• InChIKey: TXRSHSUTGSWZDT-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 123205869) is 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is COc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)CO)cc3)nc2)c(F)c1OC1CCCC1.

What is the InChIKey of 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is TXRSHSUTGSWZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN4O5S/c1-22(21-43)41-35(44)28(42-36(45)30-16-17-31(48-30)37(2,3)4)18-23-10-12-24(13-11-23)34-39-19-25(20-40-34)27-14-15-29(46-5)33(32(27)38)47-26-8-6-7-9-26/h10-17,19-20,22,26,28,43H,6-9,18,21H2,1-5H3,(H,41,44)(H,42,45).

What are the key properties of 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 674.84 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 123205869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).