4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide

C23H30FN9O4 — CID 122591460

About 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide

4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 122591460) has the molecular formula C23H30FN9O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 122591460
• Molecular Formula: C23H30FN9O4
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.24
• IUPAC Name: 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide
• SMILES: NC(=O)c1cc(C(=O)Nc2cc(CF)cc(NC(=O)CCCCN=C(N)N)c2OC2CCNC2)ncn1
• InChI: InChI=1S/C23H30FN9O4/c24-10-13-7-15(32-19(34)3-1-2-5-29-23(26)27)20(37-14-4-6-28-11-14)16(8-13)33-22(36)18-9-17(21(25)35)30-12-31-18/h7-9,12,14,28H,1-6,10-11H2,(H2,25,35)(H,32,34)(H,33,36)(H4,26,27,29)
• InChIKey: REHZUTXBTNOXEO-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 212.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide (CID 122591460) is 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide is NC(=O)c1cc(C(=O)Nc2cc(CF)cc(NC(=O)CCCCN=C(N)N)c2OC2CCNC2)ncn1.

What is the InChIKey of 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is REHZUTXBTNOXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN9O4/c24-10-13-7-15(32-19(34)3-1-2-5-29-23(26)27)20(37-14-4-6-28-11-14)16(8-13)33-22(36)18-9-17(21(25)35)30-12-31-18/h7-9,12,14,28H,1-6,10-11H2,(H2,25,35)(H,32,34)(H,33,36)(H4,26,27,29).

What are the key properties of 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide?

4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 515.55 g/mol, XLogP of 0.42, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 122591460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).