3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide

C23H32N10O — CID 66581763

IUPAC3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC(c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1
InChIInChI=1S/C23H32N10O/c24-21(25)29-9-2-8-28-12-15-4-6-18(7-5-15)33-14-17-11-19(30-20(17)31-23(33)34)16-3-1-10-32(13-16)22(26)27/h4-7,11,14,16,28H,1-3,8-10,12-13H2,(H3,26,27)(H4,24,25,29)(H,30,31,34)
InChIKeyUEUAFLLMXTUVEF-UHFFFAOYSA-N
MW464.58 g/mol
LogP0.54
Rot. Bonds8

About 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide

3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide (PubChem CID 66581763) has the molecular formula C23H32N10O and a molecular weight of 464.58 g/mol. Its IUPAC name is 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide
PubChem CID66581763
Molecular FormulaC23H32N10O
Molecular Weight464.58 g/mol
Exact Mass464.28
IUPAC Name3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC(c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1
InChIInChI=1S/C23H32N10O/c24-21(25)29-9-2-8-28-12-15-4-6-18(7-5-15)33-14-17-11-19(30-20(17)31-23(33)34)16-3-1-10-32(13-16)22(26)27/h4-7,11,14,16,28H,1-3,8-10,12-13H2,(H3,26,27)(H4,24,25,29)(H,30,31,34)
InChIKeyUEUAFLLMXTUVEF-UHFFFAOYSA-N
XLogP0.54
TPSA180.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 50.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide?
The IUPAC name of 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide (CID 66581763) is 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide?
The canonical SMILES for 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCCC(c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1.
What is the InChIKey of 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide?
The InChIKey is UEUAFLLMXTUVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N10O/c24-21(25)29-9-2-8-28-12-15-4-6-18(7-5-15)33-14-17-11-19(30-20(17)31-23(33)34)16-3-1-10-32(13-16)22(26)27/h4-7,11,14,16,28H,1-3,8-10,12-13H2,(H3,26,27)(H4,24,25,29)(H,30,31,34).
What are the key properties of 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide?
3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide has a molecular weight of 464.58 g/mol, XLogP of 0.54, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 66581763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).