2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile

C24H26N6O2 — CID 71295371

IUPAC2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@@H]4CO)c3)n2)ccc1OCC1CCC1
InChIInChI=1S/C24H26N6O2/c25-10-18-8-17(4-5-23(18)32-15-16-2-1-3-16)22-6-7-26-24(29-22)28-21-11-27-30(13-21)12-19-9-20(19)14-31/h4-8,11,13,16,19-20,31H,1-3,9,12,14-15H2,(H,26,28,29)/t19-,20-/m1/s1
InChIKeySMBITOOEILSWPI-WOJBJXKFSA-N
MW430.51 g/mol
LogP3.76
Rot. Bonds9

About 2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile

2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 71295371) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID71295371
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@@H]4CO)c3)n2)ccc1OCC1CCC1
InChIInChI=1S/C24H26N6O2/c25-10-18-8-17(4-5-23(18)32-15-16-2-1-3-16)22-6-7-26-24(29-22)28-21-11-27-30(13-21)12-19-9-20(19)14-31/h4-8,11,13,16,19-20,31H,1-3,9,12,14-15H2,(H,26,28,29)/t19-,20-/m1/s1
InChIKeySMBITOOEILSWPI-WOJBJXKFSA-N
XLogP3.76
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (CID 71295371) is 2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@@H]4CO)c3)n2)ccc1OCC1CCC1.
What is the InChIKey of 2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is SMBITOOEILSWPI-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H26N6O2/c25-10-18-8-17(4-5-23(18)32-15-16-2-1-3-16)22-6-7-26-24(29-22)28-21-11-27-30(13-21)12-19-9-20(19)14-31/h4-8,11,13,16,19-20,31H,1-3,9,12,14-15H2,(H,26,28,29)/t19-,20-/m1/s1.
What are the key properties of 2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 430.51 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethoxy)-5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 71295371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).