4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide

C26H40N10O — CID 123618291

About 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide

4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide (PubChem CID 123618291) has the molecular formula C26H40N10O and a molecular weight of 508.68 g/mol. Its IUPAC name is 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide.

Molecular Properties

• Compound Name: 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide
• PubChem CID: 123618291
• Molecular Formula: C26H40N10O
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.34
• IUPAC Name: 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide
• SMILES: [H]/N=C(\N)CCCN1CCCC(C2=CC3=CN(c4ccc(CNCCCN=C(N)N)cc4)C(=O)NC3N2)C1
• InChI: InChI=1S/C26H40N10O/c27-23(28)5-2-13-35-12-1-4-19(16-35)22-14-20-17-36(26(37)34-24(20)33-22)21-8-6-18(7-9-21)15-31-10-3-11-32-25(29)30/h6-9,14,17,19,24,31,33H,1-5,10-13,15-16H2,(H3,27,28)(H,34,37)(H4,29,30,32)
• InChIKey: SHBCYVCYKOAQCZ-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 173.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide?

The IUPAC name of 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide (CID 123618291) is 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide.

What is the SMILES notation for 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide?

The canonical SMILES for 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide is [H]/N=C(\N)CCCN1CCCC(C2=CC3=CN(c4ccc(CNCCCN=C(N)N)cc4)C(=O)NC3N2)C1.

What is the InChIKey of 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide?

The InChIKey is SHBCYVCYKOAQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N10O/c27-23(28)5-2-13-35-12-1-4-19(16-35)22-14-20-17-36(26(37)34-24(20)33-22)21-8-6-18(7-9-21)15-31-10-3-11-32-25(29)30/h6-9,14,17,19,24,31,33H,1-5,10-13,15-16H2,(H3,27,28)(H,34,37)(H4,29,30,32).

What are the key properties of 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide?

4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide has a molecular weight of 508.68 g/mol, XLogP of 1.09, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide is sourced from PubChem (CID 123618291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).