2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol

C22H27N5O3 — CID 123881772

IUPAC2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol
SMILESCOc1ccccc1C(C)CNc1cc(-c2ccc(NC(CO)CO)nc2)ncn1
InChIInChI=1S/C22H27N5O3/c1-15(18-5-3-4-6-20(18)30-2)10-23-22-9-19(25-14-26-22)16-7-8-21(24-11-16)27-17(12-28)13-29/h3-9,11,14-15,17,28-29H,10,12-13H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyMWKKIRORIKPMFT-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.53
Rot. Bonds10

About 2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol

2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol (PubChem CID 123881772) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol
PubChem CID123881772
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol
SMILESCOc1ccccc1C(C)CNc1cc(-c2ccc(NC(CO)CO)nc2)ncn1
InChIInChI=1S/C22H27N5O3/c1-15(18-5-3-4-6-20(18)30-2)10-23-22-9-19(25-14-26-22)16-7-8-21(24-11-16)27-17(12-28)13-29/h3-9,11,14-15,17,28-29H,10,12-13H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyMWKKIRORIKPMFT-UHFFFAOYSA-N
XLogP2.53
TPSA112.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol (CID 123881772) is 2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol is COc1ccccc1C(C)CNc1cc(-c2ccc(NC(CO)CO)nc2)ncn1.
What is the InChIKey of 2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol?
The InChIKey is MWKKIRORIKPMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15(18-5-3-4-6-20(18)30-2)10-23-22-9-19(25-14-26-22)16-7-8-21(24-11-16)27-17(12-28)13-29/h3-9,11,14-15,17,28-29H,10,12-13H2,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol?
2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol has a molecular weight of 409.49 g/mol, XLogP of 2.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol is sourced from PubChem (CID 123881772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).