4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine

C17H27N5 — CID 133107905

IUPAC4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
SMILESCC(C)n1ccc2ncnc(NC3CCC(N(C)C)CC3)c21
InChIInChI=1S/C17H27N5/c1-12(2)22-10-9-15-16(22)17(19-11-18-15)20-13-5-7-14(8-6-13)21(3)4/h9-14H,5-8H2,1-4H3,(H,18,19,20)
InChIKeyODGACFGAGYOOJS-UHFFFAOYSA-N
MW301.44 g/mol
LogP3.30
Rot. Bonds4

About 4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine

4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine (PubChem CID 133107905) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
PubChem CID133107905
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
SMILESCC(C)n1ccc2ncnc(NC3CCC(N(C)C)CC3)c21
InChIInChI=1S/C17H27N5/c1-12(2)22-10-9-15-16(22)17(19-11-18-15)20-13-5-7-14(8-6-13)21(3)4/h9-14H,5-8H2,1-4H3,(H,18,19,20)
InChIKeyODGACFGAGYOOJS-UHFFFAOYSA-N
XLogP3.30
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine (CID 133107905) is 4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine is CC(C)n1ccc2ncnc(NC3CCC(N(C)C)CC3)c21.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine?
The InChIKey is ODGACFGAGYOOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5/c1-12(2)22-10-9-15-16(22)17(19-11-18-15)20-13-5-7-14(8-6-13)21(3)4/h9-14H,5-8H2,1-4H3,(H,18,19,20).
What are the key properties of 4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine?
4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine has a molecular weight of 301.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 133107905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).