N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine

C23H31BrN6 — CID 167461823

IUPACN'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine
SMILESNc1ncnc2c1c(Br)cn2C1CCC(CNCCCNCCc2ccccc2)C1
InChIInChI=1S/C23H31BrN6/c24-20-15-30(23-21(20)22(25)28-16-29-23)19-8-7-18(13-19)14-27-11-4-10-26-12-9-17-5-2-1-3-6-17/h1-3,5-6,15-16,18-19,26-27H,4,7-14H2,(H2,25,28,29)
InChIKeyQLTLMXOLNUMPBP-UHFFFAOYSA-N
MW471.45 g/mol
LogP3.93
Rot. Bonds10

About N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine

N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine (PubChem CID 167461823) has the molecular formula C23H31BrN6 and a molecular weight of 471.45 g/mol. Its IUPAC name is N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine
PubChem CID167461823
Molecular FormulaC23H31BrN6
Molecular Weight471.45 g/mol
Exact Mass470.18
IUPAC NameN'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine
SMILESNc1ncnc2c1c(Br)cn2C1CCC(CNCCCNCCc2ccccc2)C1
InChIInChI=1S/C23H31BrN6/c24-20-15-30(23-21(20)22(25)28-16-29-23)19-8-7-18(13-19)14-27-11-4-10-26-12-9-17-5-2-1-3-6-17/h1-3,5-6,15-16,18-19,26-27H,4,7-14H2,(H2,25,28,29)
InChIKeyQLTLMXOLNUMPBP-UHFFFAOYSA-N
XLogP3.93
TPSA80.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol
CID 167460833
(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
CID 167461710
N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine
CID 167460705
5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167460746
N'-[[3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine
CID 167461511
(1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
CID 167461730
N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine
CID 167460586
N-methyl-7-[3-[5-(2-phenylethylamino)pentyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167460913
5-bromo-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 118024637
5-bromo-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 164579497
(1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
CID 167461638
4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde
CID 163239288

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine?
The IUPAC name of N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine (CID 167461823) is N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine.
What is the SMILES notation for N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine?
The canonical SMILES for N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine is Nc1ncnc2c1c(Br)cn2C1CCC(CNCCCNCCc2ccccc2)C1.
What is the InChIKey of N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine?
The InChIKey is QLTLMXOLNUMPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN6/c24-20-15-30(23-21(20)22(25)28-16-29-23)19-8-7-18(13-19)14-27-11-4-10-26-12-9-17-5-2-1-3-6-17/h1-3,5-6,15-16,18-19,26-27H,4,7-14H2,(H2,25,28,29).
What are the key properties of N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine?
N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine has a molecular weight of 471.45 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine is sourced from PubChem (CID 167461823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).