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

C24H26N6O3 — CID 90331879

IUPAC5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@@H]4CO)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H26N6O3/c25-11-17-9-16(1-2-23(17)33-21-4-7-32-8-5-21)22-3-6-26-24(29-22)28-20-12-27-30(14-20)13-18-10-19(18)15-31/h1-3,6,9,12,14,18-19,21,31H,4-5,7-8,10,13,15H2,(H,26,28,29)/t18-,19-/m1/s1
InChIKeyMQZYHFYFOXLRBV-RTBURBONSA-N
MW446.51 g/mol
LogP3.14
Rot. Bonds8

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

5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 90331879) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID90331879
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@@H]4CO)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H26N6O3/c25-11-17-9-16(1-2-23(17)33-21-4-7-32-8-5-21)22-3-6-26-24(29-22)28-20-12-27-30(14-20)13-18-10-19(18)15-31/h1-3,6,9,12,14,18-19,21,31H,4-5,7-8,10,13,15H2,(H,26,28,29)/t18-,19-/m1/s1
InChIKeyMQZYHFYFOXLRBV-RTBURBONSA-N
XLogP3.14
TPSA118.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 90331879) is 5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@@H]4CO)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is MQZYHFYFOXLRBV-RTBURBONSA-N. The full InChI is InChI=1S/C24H26N6O3/c25-11-17-9-16(1-2-23(17)33-21-4-7-32-8-5-21)22-3-6-26-24(29-22)28-20-12-27-30(14-20)13-18-10-19(18)15-31/h1-3,6,9,12,14,18-19,21,31H,4-5,7-8,10,13,15H2,(H,26,28,29)/t18-,19-/m1/s1.
What are the key properties of 5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 446.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 90331879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).