4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine

C17H27N5 — CID 167793726

IUPAC4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine
SMILESCCc1c[nH]c2ncnc(NC3CCC(C)(N(C)C)CC3)c12
InChIInChI=1S/C17H27N5/c1-5-12-10-18-15-14(12)16(20-11-19-15)21-13-6-8-17(2,9-7-13)22(3)4/h10-11,13H,5-9H2,1-4H3,(H2,18,19,20,21)
InChIKeyXJROVPHCZYLQTM-UHFFFAOYSA-N
MW301.44 g/mol
LogP3.20
Rot. Bonds4

About 4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine

4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine (PubChem CID 167793726) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine
PubChem CID167793726
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine
SMILESCCc1c[nH]c2ncnc(NC3CCC(C)(N(C)C)CC3)c12
InChIInChI=1S/C17H27N5/c1-5-12-10-18-15-14(12)16(20-11-19-15)21-13-6-8-17(2,9-7-13)22(3)4/h10-11,13H,5-9H2,1-4H3,(H2,18,19,20,21)
InChIKeyXJROVPHCZYLQTM-UHFFFAOYSA-N
XLogP3.20
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine (CID 167793726) is 4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine is CCc1c[nH]c2ncnc(NC3CCC(C)(N(C)C)CC3)c12.
What is the InChIKey of 4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine?
The InChIKey is XJROVPHCZYLQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5/c1-5-12-10-18-15-14(12)16(20-11-19-15)21-13-6-8-17(2,9-7-13)22(3)4/h10-11,13H,5-9H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine?
4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine has a molecular weight of 301.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 167793726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).