5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid

C26H35N6O7P — CID 174618689

About 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid

5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid (PubChem CID 174618689) has the molecular formula C26H35N6O7P and a molecular weight of 574.58 g/mol. Its IUPAC name is 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid
• PubChem CID: 174618689
• Molecular Formula: C26H35N6O7P
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.23
• IUPAC Name: 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid
• SMILES: O=C(O)CCCCN1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(NC3CC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C26H35N6O7P/c33-23(34)8-4-5-11-31-12-14-32(15-13-31)26(36)21(17-40(37,38)39)29-25(35)20-16-22(27-19-9-10-19)30-24(28-20)18-6-2-1-3-7-18/h1-3,6-7,16,19,21H,4-5,8-15,17H2,(H,29,35)(H,33,34)(H,27,28,30)(H2,37,38,39)/t21-/m0/s1
• InChIKey: XLUQSAINWQMIQY-NRFANRHFSA-N
• XLogP: 1.39
• TPSA: 185.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

The IUPAC name of 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid (CID 174618689) is 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid.

What is the SMILES notation for 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

The canonical SMILES for 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid is O=C(O)CCCCN1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(NC3CC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

The InChIKey is XLUQSAINWQMIQY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N6O7P/c33-23(34)8-4-5-11-31-12-14-32(15-13-31)26(36)21(17-40(37,38)39)29-25(35)20-16-22(27-19-9-10-19)30-24(28-20)18-6-2-1-3-7-18/h1-3,6-7,16,19,21H,4-5,8-15,17H2,(H,29,35)(H,33,34)(H,27,28,30)(H2,37,38,39)/t21-/m0/s1.

What are the key properties of 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid has a molecular weight of 574.58 g/mol, XLogP of 1.39, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R)-2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 174618689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).