[[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol

C25H38ClN5O2 — CID 70929224

IUPAC[[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(O)N[C@@H](C)CCN
InChIInChI=1S/C25H38ClN5O2/c1-17-13-22(14-18(2)23(17)24(32)30-19(3)6-9-27)33-12-4-5-20-7-10-31(11-8-20)25-28-15-21(26)16-29-25/h13-16,19-20,24,30,32H,4-12,27H2,1-3H3/t19-,24?/m0/s1
InChIKeyKUJLTAFASCXZBH-XGLRFROISA-N
MW476.07 g/mol
LogP4.14
Rot. Bonds11

About [[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol

[[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol (PubChem CID 70929224) has the molecular formula C25H38ClN5O2 and a molecular weight of 476.07 g/mol. Its IUPAC name is [[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol.

Molecular Properties

Compound Name[[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
PubChem CID70929224
Molecular FormulaC25H38ClN5O2
Molecular Weight476.07 g/mol
Exact Mass475.27
IUPAC Name[[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(O)N[C@@H](C)CCN
InChIInChI=1S/C25H38ClN5O2/c1-17-13-22(14-18(2)23(17)24(32)30-19(3)6-9-27)33-12-4-5-20-7-10-31(11-8-20)25-28-15-21(26)16-29-25/h13-16,19-20,24,30,32H,4-12,27H2,1-3H3/t19-,24?/m0/s1
InChIKeyKUJLTAFASCXZBH-XGLRFROISA-N
XLogP4.14
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.07
LogP ≤ 54.14
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-[(2R)-4-aminobutan-2-yl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44610434
[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929230
[(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
(3-aminopropylamino)-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929196
N-[(2S)-3-amino-2-hydroxypropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 66982967
N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608538
N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608218
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanone
CID 67389130
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608063
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-pyrrolidin-3-ylbenzamide
CID 66982844
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 44608061

Frequently Asked Questions

What is the IUPAC name of [[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
The IUPAC name of [[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol (CID 70929224) is [[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol.
What is the SMILES notation for [[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
The canonical SMILES for [[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol is Cc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(O)N[C@@H](C)CCN.
What is the InChIKey of [[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
The InChIKey is KUJLTAFASCXZBH-XGLRFROISA-N. The full InChI is InChI=1S/C25H38ClN5O2/c1-17-13-22(14-18(2)23(17)24(32)30-19(3)6-9-27)33-12-4-5-20-7-10-31(11-8-20)25-28-15-21(26)16-29-25/h13-16,19-20,24,30,32H,4-12,27H2,1-3H3/t19-,24?/m0/s1.
What are the key properties of [[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
[[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol has a molecular weight of 476.07 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol is sourced from PubChem (CID 70929224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).