(3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol

C26H41N5O2 — CID 70929196

IUPAC(3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
SMILESCCc1cnc(N2CCC(CCCOc3cc(C)c(C(O)NCCCN)c(C)c3)CC2)nc1
InChIInChI=1S/C26H41N5O2/c1-4-21-17-29-26(30-18-21)31-12-8-22(9-13-31)7-5-14-33-23-15-19(2)24(20(3)16-23)25(32)28-11-6-10-27/h15-18,22,25,28,32H,4-14,27H2,1-3H3
InChIKeyNCUWSOXZQNIQEE-UHFFFAOYSA-N
MW455.65 g/mol
LogP3.66
Rot. Bonds12

About (3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol

(3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol (PubChem CID 70929196) has the molecular formula C26H41N5O2 and a molecular weight of 455.65 g/mol. Its IUPAC name is (3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol.

Molecular Properties

Compound Name(3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
PubChem CID70929196
Molecular FormulaC26H41N5O2
Molecular Weight455.65 g/mol
Exact Mass455.33
IUPAC Name(3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
SMILESCCc1cnc(N2CCC(CCCOc3cc(C)c(C(O)NCCCN)c(C)c3)CC2)nc1
InChIInChI=1S/C26H41N5O2/c1-4-21-17-29-26(30-18-21)31-12-8-22(9-13-31)7-5-14-33-23-15-19(2)24(20(3)16-23)25(32)28-11-6-10-27/h15-18,22,25,28,32H,4-14,27H2,1-3H3
InChIKeyNCUWSOXZQNIQEE-UHFFFAOYSA-N
XLogP3.66
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 53.66
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

[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929230
[[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929224
1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 147226565
N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608218
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929140
[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine
CID 70929204
N-(2-aminoethyl)-2,6-dimethyl-4-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 44608374
N-[(2S)-3-amino-2-hydroxypropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 66982967
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-methylethanamine
CID 116976316
methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate
CID 77107752
N-[(2R)-4-aminobutan-2-yl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44610434
1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 167070461

Frequently Asked Questions

What is the IUPAC name of (3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
The IUPAC name of (3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol (CID 70929196) is (3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol.
What is the SMILES notation for (3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
The canonical SMILES for (3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol is CCc1cnc(N2CCC(CCCOc3cc(C)c(C(O)NCCCN)c(C)c3)CC2)nc1.
What is the InChIKey of (3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
The InChIKey is NCUWSOXZQNIQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O2/c1-4-21-17-29-26(30-18-21)31-12-8-22(9-13-31)7-5-14-33-23-15-19(2)24(20(3)16-23)25(32)28-11-6-10-27/h15-18,22,25,28,32H,4-14,27H2,1-3H3.
What are the key properties of (3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
(3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol has a molecular weight of 455.65 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol is sourced from PubChem (CID 70929196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).