N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

C28H37N5O2S — CID 71458736

About N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 71458736) has the molecular formula C28H37N5O2S and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
• PubChem CID: 71458736
• Molecular Formula: C28H37N5O2S
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.27
• IUPAC Name: N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
• SMILES: COc1ccc(N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1
• InChI: InChI=1S/C28H37N5O2S/c1-20(9-13-29-28(34)27-21(2)30-19-31-22(27)3)32-14-10-25(11-15-32)33(17-23-12-16-36-18-23)24-5-7-26(35-4)8-6-24/h5-8,12,16,18-20,25H,9-11,13-15,17H2,1-4H3,(H,29,34)/t20-/m1/s1
• InChIKey: FGAWJCZNJAGAHI-HXUWFJFHSA-N
• XLogP: 4.84
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?

The IUPAC name of N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (CID 71458736) is N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?

The canonical SMILES for N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is COc1ccc(N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1.

What is the InChIKey of N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?

The InChIKey is FGAWJCZNJAGAHI-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H37N5O2S/c1-20(9-13-29-28(34)27-21(2)30-19-31-22(27)3)32-14-10-25(11-15-32)33(17-23-12-16-36-18-23)24-5-7-26(35-4)8-6-24/h5-8,12,16,18-20,25H,9-11,13-15,17H2,1-4H3,(H,29,34)/t20-/m1/s1.

What are the key properties of N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?

N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 507.70 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 71458736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).