5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C25H29N7O3 — CID 71295079

IUPAC5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H29N7O3/c26-16-20-15-19(1-2-24(20)35-22-4-11-33-12-5-22)23-3-6-27-25(30-23)29-21-17-28-32(18-21)8-7-31-9-13-34-14-10-31/h1-3,6,15,17-18,22H,4-5,7-14H2,(H,27,29,30)
InChIKeyYVRJIQLODAYFSS-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.85
Rot. Bonds8

About 5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71295079) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71295079
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H29N7O3/c26-16-20-15-19(1-2-24(20)35-22-4-11-33-12-5-22)23-3-6-27-25(30-23)29-21-17-28-32(18-21)8-7-31-9-13-34-14-10-31/h1-3,6,15,17-18,22H,4-5,7-14H2,(H,27,29,30)
InChIKeyYVRJIQLODAYFSS-UHFFFAOYSA-N
XLogP2.85
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 71295079) is 5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is YVRJIQLODAYFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c26-16-20-15-19(1-2-24(20)35-22-4-11-33-12-5-22)23-3-6-27-25(30-23)29-21-17-28-32(18-21)8-7-31-9-13-34-14-10-31/h1-3,6,15,17-18,22H,4-5,7-14H2,(H,27,29,30).
What are the key properties of 5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 475.55 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71295079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).