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

C25H29N7O2 — CID 71295556

IUPAC2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCCC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H29N7O2/c26-16-20-15-19(3-4-24(20)34-22-6-13-33-14-7-22)23-5-8-27-25(30-23)29-21-17-28-32(18-21)12-11-31-9-1-2-10-31/h3-5,8,15,17-18,22H,1-2,6-7,9-14H2,(H,27,29,30)
InChIKeyXHGRACBJXGTCJY-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.61
Rot. Bonds8

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

2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 71295556) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID71295556
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCCC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H29N7O2/c26-16-20-15-19(3-4-24(20)34-22-6-13-33-14-7-22)23-5-8-27-25(30-23)29-21-17-28-32(18-21)12-11-31-9-1-2-10-31/h3-5,8,15,17-18,22H,1-2,6-7,9-14H2,(H,27,29,30)
InChIKeyXHGRACBJXGTCJY-UHFFFAOYSA-N
XLogP3.61
TPSA101.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (CID 71295556) is 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCCC4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is XHGRACBJXGTCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c26-16-20-15-19(3-4-24(20)34-22-6-13-33-14-7-22)23-5-8-27-25(30-23)29-21-17-28-32(18-21)12-11-31-9-1-2-10-31/h3-5,8,15,17-18,22H,1-2,6-7,9-14H2,(H,27,29,30).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 459.55 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 71295556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).