3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine

C18H20ClN5 — CID 164530373

IUPAC3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC/N=C/c1ccc(-c2nc(Cl)nc3[nH]ccc23)cc1
InChIInChI=1S/C18H20ClN5/c1-24(2)11-3-9-20-12-13-4-6-14(7-5-13)16-15-8-10-21-17(15)23-18(19)22-16/h4-8,10,12H,3,9,11H2,1-2H3,(H,21,22,23)/b20-12+
InChIKeyDDKIPVPAZIDFHV-UDWIEESQSA-N
MW341.85 g/mol
LogP3.65
Rot. Bonds6

About 3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine

3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine (PubChem CID 164530373) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine
PubChem CID164530373
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC/N=C/c1ccc(-c2nc(Cl)nc3[nH]ccc23)cc1
InChIInChI=1S/C18H20ClN5/c1-24(2)11-3-9-20-12-13-4-6-14(7-5-13)16-15-8-10-21-17(15)23-18(19)22-16/h4-8,10,12H,3,9,11H2,1-2H3,(H,21,22,23)/b20-12+
InChIKeyDDKIPVPAZIDFHV-UDWIEESQSA-N
XLogP3.65
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine (CID 164530373) is 3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine is CN(C)CCC/N=C/c1ccc(-c2nc(Cl)nc3[nH]ccc23)cc1.
What is the InChIKey of 3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine?
The InChIKey is DDKIPVPAZIDFHV-UDWIEESQSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-24(2)11-3-9-20-12-13-4-6-14(7-5-13)16-15-8-10-21-17(15)23-18(19)22-16/h4-8,10,12H,3,9,11H2,1-2H3,(H,21,22,23)/b20-12+.
What are the key properties of 3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine?
3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine has a molecular weight of 341.85 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methylideneamino]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 164530373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).