3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide

C30H38N10O2 — CID 66581454

IUPAC3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide
SMILESCN(C)C(=O)c1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(N2CCNCC2)c1
InChIInChI=1S/C30H38N10O2/c1-38(2)28(41)22-14-21(15-25(16-22)39-12-10-33-11-13-39)26-17-23-19-40(30(42)37-27(23)36-26)24-6-4-20(5-7-24)18-34-8-3-9-35-29(31)32/h4-7,14-17,19,33-34H,3,8-13,18H2,1-2H3,(H4,31,32,35)(H,36,37,42)
InChIKeyQTSVVUHBKQGKOM-UHFFFAOYSA-N
MW570.70 g/mol
LogP1.25
Rot. Bonds10

About 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide

3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide (PubChem CID 66581454) has the molecular formula C30H38N10O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide
PubChem CID66581454
Molecular FormulaC30H38N10O2
Molecular Weight570.70 g/mol
Exact Mass570.32
IUPAC Name3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide
SMILESCN(C)C(=O)c1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(N2CCNCC2)c1
InChIInChI=1S/C30H38N10O2/c1-38(2)28(41)22-14-21(15-25(16-22)39-12-10-33-11-13-39)26-17-23-19-40(30(42)37-27(23)36-26)24-6-4-20(5-7-24)18-34-8-3-9-35-29(31)32/h4-7,14-17,19,33-34H,3,8-13,18H2,1-2H3,(H4,31,32,35)(H,36,37,42)
InChIKeyQTSVVUHBKQGKOM-UHFFFAOYSA-N
XLogP1.25
TPSA162.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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]-N,N-dimethyl-5-piperazin-1-ylbenzamide?
The IUPAC name of 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide (CID 66581454) is 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide?
The canonical SMILES for 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide is CN(C)C(=O)c1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(N2CCNCC2)c1.
What is the InChIKey of 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide?
The InChIKey is QTSVVUHBKQGKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N10O2/c1-38(2)28(41)22-14-21(15-25(16-22)39-12-10-33-11-13-39)26-17-23-19-40(30(42)37-27(23)36-26)24-6-4-20(5-7-24)18-34-8-3-9-35-29(31)32/h4-7,14-17,19,33-34H,3,8-13,18H2,1-2H3,(H4,31,32,35)(H,36,37,42).
What are the key properties of 3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide?
3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide has a molecular weight of 570.70 g/mol, XLogP of 1.25, 10 rotatable bonds, 5 hydrogen bond donors, and 8 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]-N,N-dimethyl-5-piperazin-1-ylbenzamide is sourced from PubChem (CID 66581454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).