5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C22H21N5O3 — CID 71295251

IUPAC5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cc(CO)ccn3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C22H21N5O3/c23-13-17-12-16(1-2-20(17)30-18-5-9-29-10-6-18)19-4-8-25-22(26-19)27-21-11-15(14-28)3-7-24-21/h1-4,7-8,11-12,18,28H,5-6,9-10,14H2,(H,24,25,26,27)
InChIKeyFQMQKRIYLONZDU-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.20
Rot. Bonds6

About 5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71295251) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71295251
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cc(CO)ccn3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C22H21N5O3/c23-13-17-12-16(1-2-20(17)30-18-5-9-29-10-6-18)19-4-8-25-22(26-19)27-21-11-15(14-28)3-7-24-21/h1-4,7-8,11-12,18,28H,5-6,9-10,14H2,(H,24,25,26,27)
InChIKeyFQMQKRIYLONZDU-UHFFFAOYSA-N
XLogP3.20
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 71295251) is 5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3cc(CO)ccn3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is FQMQKRIYLONZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c23-13-17-12-16(1-2-20(17)30-18-5-9-29-10-6-18)19-4-8-25-22(26-19)27-21-11-15(14-28)3-7-24-21/h1-4,7-8,11-12,18,28H,5-6,9-10,14H2,(H,24,25,26,27).
What are the key properties of 5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 403.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71295251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).