[(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol

C26H29N7O2 — CID 59698683

IUPAC[(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CCCOc1cccc(Nc2nccc(-c3cnc(-c4cccnc4)[nH]3)n2)c1
InChIInChI=1S/C26H29N7O2/c34-18-21-7-3-12-33(21)13-4-14-35-22-8-1-6-20(15-22)30-26-28-11-9-23(32-26)24-17-29-25(31-24)19-5-2-10-27-16-19/h1-2,5-6,8-11,15-17,21,34H,3-4,7,12-14,18H2,(H,29,31)(H,28,30,32)/t21-/m0/s1
InChIKeyBOTRIZTWPRHUPS-NRFANRHFSA-N
MW471.57 g/mol
LogP3.90
Rot. Bonds10

About [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol (PubChem CID 59698683) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
PubChem CID59698683
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name[(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CCCOc1cccc(Nc2nccc(-c3cnc(-c4cccnc4)[nH]3)n2)c1
InChIInChI=1S/C26H29N7O2/c34-18-21-7-3-12-33(21)13-4-14-35-22-8-1-6-20(15-22)30-26-28-11-9-23(32-26)24-17-29-25(31-24)19-5-2-10-27-16-19/h1-2,5-6,8-11,15-17,21,34H,3-4,7,12-14,18H2,(H,29,31)(H,28,30,32)/t21-/m0/s1
InChIKeyBOTRIZTWPRHUPS-NRFANRHFSA-N
XLogP3.90
TPSA112.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
CID 59698685
2-[methyl-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]amino]ethanol
CID 10343482
4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine
CID 71104604
1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol
CID 71104511
2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
CID 71104515
4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine
CID 59698640
5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile
CID 59067837
N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine
CID 59698672
[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol
CID 20741320
[1-[3-(3-aminophenoxy)propyl]piperidin-2-yl]methanol
CID 61406719
[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 20619549
N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 25212282

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol (CID 59698683) is [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1CCCOc1cccc(Nc2nccc(-c3cnc(-c4cccnc4)[nH]3)n2)c1.
What is the InChIKey of [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
The InChIKey is BOTRIZTWPRHUPS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N7O2/c34-18-21-7-3-12-33(21)13-4-14-35-22-8-1-6-20(15-22)30-26-28-11-9-23(32-26)24-17-29-25(31-24)19-5-2-10-27-16-19/h1-2,5-6,8-11,15-17,21,34H,3-4,7,12-14,18H2,(H,29,31)(H,28,30,32)/t21-/m0/s1.
What are the key properties of [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 471.57 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 59698683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).