2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine

C22H32N10O — CID 118527335

IUPAC2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(CN(CCCN=C(N)N)CCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C22H32N10O/c1-15-12-17-14-32(22(33)30-19(17)29-15)18-6-4-16(5-7-18)13-31(10-2-8-27-20(23)24)11-3-9-28-21(25)26/h4-7,12,14H,2-3,8-11,13H2,1H3,(H4,23,24,27)(H4,25,26,28)(H,29,30,33)
InChIKeyWABCTLOHOWSOIS-UHFFFAOYSA-N
MW452.57 g/mol
LogP0.15
Rot. Bonds11

About 2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine

2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine (PubChem CID 118527335) has the molecular formula C22H32N10O and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine
PubChem CID118527335
Molecular FormulaC22H32N10O
Molecular Weight452.57 g/mol
Exact Mass452.28
IUPAC Name2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(CN(CCCN=C(N)N)CCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C22H32N10O/c1-15-12-17-14-32(22(33)30-19(17)29-15)18-6-4-16(5-7-18)13-31(10-2-8-27-20(23)24)11-3-9-28-21(25)26/h4-7,12,14H,2-3,8-11,13H2,1H3,(H4,23,24,27)(H4,25,26,28)(H,29,30,33)
InChIKeyWABCTLOHOWSOIS-UHFFFAOYSA-N
XLogP0.15
TPSA182.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 50.15
H-Bond Donors ≤ 55
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 2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine (CID 118527335) is 2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine is Cc1cc2cn(-c3ccc(CN(CCCN=C(N)N)CCCN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine?
The InChIKey is WABCTLOHOWSOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N10O/c1-15-12-17-14-32(22(33)30-19(17)29-15)18-6-4-16(5-7-18)13-31(10-2-8-27-20(23)24)11-3-9-28-21(25)26/h4-7,12,14H,2-3,8-11,13H2,1H3,(H4,23,24,27)(H4,25,26,28)(H,29,30,33).
What are the key properties of 2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine?
2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine has a molecular weight of 452.57 g/mol, XLogP of 0.15, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine is sourced from PubChem (CID 118527335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).