N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine

C20H27N5 — CID 4899869

IUPACN-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(NCCCN(C)C)c12
InChIInChI=1S/C20H27N5/c1-15-16(2)25(13-17-9-6-5-7-10-17)20-18(15)19(22-14-23-20)21-11-8-12-24(3)4/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,21,22,23)
InChIKeyPKMCPYVDVCAJRT-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.46
Rot. Bonds7

About N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine

N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 4899869) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID4899869
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC NameN-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(NCCCN(C)C)c12
InChIInChI=1S/C20H27N5/c1-15-16(2)25(13-17-9-6-5-7-10-17)20-18(15)19(22-14-23-20)21-11-8-12-24(3)4/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,21,22,23)
InChIKeyPKMCPYVDVCAJRT-UHFFFAOYSA-N
XLogP3.46
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine (CID 4899869) is N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine is Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCCN(C)C)c12.
What is the InChIKey of N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is PKMCPYVDVCAJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-15-16(2)25(13-17-9-6-5-7-10-17)20-18(15)19(22-14-23-20)21-11-8-12-24(3)4/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,21,22,23).
What are the key properties of N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 337.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 4899869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).