(2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one

About (2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one

(2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one (PubChem CID 155373710) has the molecular formula C40H53N5O2S and a molecular weight of 667.96 g/mol. Its IUPAC name is (2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name	(2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one
PubChem CID	155373710
Molecular Formula	C40H53N5O2S
Molecular Weight	667.96 g/mol
Exact Mass	667.39
IUPAC Name	(2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one
SMILES	CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NCc4ccc(C(C)(C)C)s4)C(=O)N4CC(CCN)C4)cc3)nc2)cc1
InChI	InChI=1S/C40H53N5O2S/c1-5-6-7-8-9-22-47-34-16-14-31(15-17-34)33-24-43-38(44-25-33)32-12-10-29(11-13-32)23-36(39(46)45-27-30(28-45)20-21-41)42-26-35-18-19-37(48-35)40(2,3)4/h10-19,24-25,30,36,42H,5-9,20-23,26-28,41H2,1-4H3/t36-/m0/s1
InChIKey	JTTQFUZPVGCLJX-BHVANESWSA-N
XLogP	8.03
TPSA	93.37 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	17
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.96
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one?

The IUPAC name of (2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one (CID 155373710) is (2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one.

What is the SMILES notation for (2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one?

The canonical SMILES for (2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NCc4ccc(C(C)(C)C)s4)C(=O)N4CC(CCN)C4)cc3)nc2)cc1.

What is the InChIKey of (2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one?

The InChIKey is JTTQFUZPVGCLJX-BHVANESWSA-N. The full InChI is InChI=1S/C40H53N5O2S/c1-5-6-7-8-9-22-47-34-16-14-31(15-17-34)33-24-43-38(44-25-33)32-12-10-29(11-13-32)23-36(39(46)45-27-30(28-45)20-21-41)42-26-35-18-19-37(48-35)40(2,3)4/h10-19,24-25,30,36,42H,5-9,20-23,26-28,41H2,1-4H3/t36-/m0/s1.

What are the key properties of (2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one?

(2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one has a molecular weight of 667.96 g/mol, XLogP of 8.03, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-(2-aminoethyl)azetidin-1-yl]-2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 155373710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).