N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite

C20H34FN5O2 — CID 167461733

IUPACN'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite
SMILESCC(C)(O)OF.Cc1cn(C2CCC(CNCCCN)C2)c2ncnc(C)c12
InChIInChI=1S/C17H27N5.C3H7FO2/c1-12-10-22(17-16(12)13(2)20-11-21-17)15-5-4-14(8-15)9-19-7-3-6-18;1-3(2,5)6-4/h10-11,14-15,19H,3-9,18H2,1-2H3;5H,1-2H3
InChIKeyDRBAOCZMJXCZGZ-UHFFFAOYSA-N
MW395.52 g/mol
LogP2.94
Rot. Bonds7

About N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite

N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite (PubChem CID 167461733) has the molecular formula C20H34FN5O2 and a molecular weight of 395.52 g/mol. Its IUPAC name is N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite.

Molecular Properties

Compound NameN'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite
PubChem CID167461733
Molecular FormulaC20H34FN5O2
Molecular Weight395.52 g/mol
Exact Mass395.27
IUPAC NameN'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite
SMILESCC(C)(O)OF.Cc1cn(C2CCC(CNCCCN)C2)c2ncnc(C)c12
InChIInChI=1S/C17H27N5.C3H7FO2/c1-12-10-22(17-16(12)13(2)20-11-21-17)15-5-4-14(8-15)9-19-7-3-6-18;1-3(2,5)6-4/h10-11,14-15,19H,3-9,18H2,1-2H3;5H,1-2H3
InChIKeyDRBAOCZMJXCZGZ-UHFFFAOYSA-N
XLogP2.94
TPSA98.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine
CID 167461823
tert-butyl N-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-3-yl)cyclopentyl]methyl]carbamate
CID 167460629
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
4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane
CID 143087805
N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine
CID 167460684
7-[3-(methylaminomethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123569823
N'-(cyclopropylmethyl)ethane-1,2-diamine
CID 21062197
5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one
CID 123278283
methyl 2-[(1R,3R)-3-(6-aminopurin-9-yl)cyclopentyl]acetate
CID 15659288
7-[3-(4-aminobutyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167462175

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite?
The IUPAC name of N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite (CID 167461733) is N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite.
What is the SMILES notation for N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite?
The canonical SMILES for N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite is CC(C)(O)OF.Cc1cn(C2CCC(CNCCCN)C2)c2ncnc(C)c12.
What is the InChIKey of N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite?
The InChIKey is DRBAOCZMJXCZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5.C3H7FO2/c1-12-10-22(17-16(12)13(2)20-11-21-17)15-5-4-14(8-15)9-19-7-3-6-18;1-3(2,5)6-4/h10-11,14-15,19H,3-9,18H2,1-2H3;5H,1-2H3.
What are the key properties of N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite?
N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite has a molecular weight of 395.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite is sourced from PubChem (CID 167461733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).