N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide

C40H51N5O3S — CID 144758555

About N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide

N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide (PubChem CID 144758555) has the molecular formula C40H51N5O3S and a molecular weight of 681.95 g/mol. Its IUPAC name is N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide
• PubChem CID: 144758555
• Molecular Formula: C40H51N5O3S
• Molecular Weight: 681.95 g/mol
• Exact Mass: 681.37
• IUPAC Name: N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(CCN)C4)cc3)nc2)cc1
• InChI: InChI=1S/C40H51N5O3S/c1-5-6-7-8-9-22-48-33-16-14-30(15-17-33)32-24-42-37(43-25-32)31-12-10-28(11-13-31)23-34(39(47)45-26-29(27-45)20-21-41)44-38(46)35-18-19-36(49-35)40(2,3)4/h10-19,24-25,29,34H,5-9,20-23,26-27,41H2,1-4H3,(H,44,46)
• InChIKey: VBOOFXSXKPZTRD-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.95
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

The IUPAC name of N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide (CID 144758555) is N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide.

What is the SMILES notation for N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

The canonical SMILES for N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(CCN)C4)cc3)nc2)cc1.

What is the InChIKey of N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

The InChIKey is VBOOFXSXKPZTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O3S/c1-5-6-7-8-9-22-48-33-16-14-30(15-17-33)32-24-42-37(43-25-32)31-12-10-28(11-13-31)23-34(39(47)45-26-29(27-45)20-21-41)44-38(46)35-18-19-36(49-35)40(2,3)4/h10-19,24-25,29,34H,5-9,20-23,26-27,41H2,1-4H3,(H,44,46).

What are the key properties of N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide has a molecular weight of 681.95 g/mol, XLogP of 7.67, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide is sourced from PubChem (CID 144758555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).