(2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide

C30H29Cl2N9O2 — CID 139515032

About (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide

(2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide (PubChem CID 139515032) has the molecular formula C30H29Cl2N9O2 and a molecular weight of 618.53 g/mol. Its IUPAC name is (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide
• PubChem CID: 139515032
• Molecular Formula: C30H29Cl2N9O2
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.18
• IUPAC Name: (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide
• SMILES: O=CC1=C(c2cc(Cl)ccc2-n2cc(Cl)nn2)N=CN([C@@H](Cc2ccccc2)C(=O)Nc2ncn(CC3CCCC3)n2)C1
• InChI: InChI=1S/C30H29Cl2N9O2/c31-23-10-11-25(41-16-27(32)36-38-41)24(13-23)28-22(17-42)15-39(18-33-28)26(12-20-6-2-1-3-7-20)29(43)35-30-34-19-40(37-30)14-21-8-4-5-9-21/h1-3,6-7,10-11,13,16-19,21,26H,4-5,8-9,12,14-15H2,(H,35,37,43)/t26-/m0/s1
• InChIKey: IBQPGFRVMBLRGV-SANMLTNESA-N
• XLogP: 4.86
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide (CID 139515032) is (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide is O=CC1=C(c2cc(Cl)ccc2-n2cc(Cl)nn2)N=CN([C@@H](Cc2ccccc2)C(=O)Nc2ncn(CC3CCCC3)n2)C1.

What is the InChIKey of (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide?

The InChIKey is IBQPGFRVMBLRGV-SANMLTNESA-N. The full InChI is InChI=1S/C30H29Cl2N9O2/c31-23-10-11-25(41-16-27(32)36-38-41)24(13-23)28-22(17-42)15-39(18-33-28)26(12-20-6-2-1-3-7-20)29(43)35-30-34-19-40(37-30)14-21-8-4-5-9-21/h1-3,6-7,10-11,13,16-19,21,26H,4-5,8-9,12,14-15H2,(H,35,37,43)/t26-/m0/s1.

What are the key properties of (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide?

(2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide has a molecular weight of 618.53 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-formyl-4H-pyrimidin-3-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 139515032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).