2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol

C17H23N5O2 — CID 95844663

IUPAC2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol
SMILESCc1nc(Nc2ccccn2)cc([C@@H]2CCN(C(CO)CO)C2)n1
InChIInChI=1S/C17H23N5O2/c1-12-19-15(13-5-7-22(9-13)14(10-23)11-24)8-17(20-12)21-16-4-2-3-6-18-16/h2-4,6,8,13-14,23-24H,5,7,9-11H2,1H3,(H,18,19,20,21)/t13-/m1/s1
InChIKeyHOHQSFSPBCHZAB-CYBMUJFWSA-N
MW329.40 g/mol
LogP1.07
Rot. Bonds6

About 2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol

2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol (PubChem CID 95844663) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol
PubChem CID95844663
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol
SMILESCc1nc(Nc2ccccn2)cc([C@@H]2CCN(C(CO)CO)C2)n1
InChIInChI=1S/C17H23N5O2/c1-12-19-15(13-5-7-22(9-13)14(10-23)11-24)8-17(20-12)21-16-4-2-3-6-18-16/h2-4,6,8,13-14,23-24H,5,7,9-11H2,1H3,(H,18,19,20,21)/t13-/m1/s1
InChIKeyHOHQSFSPBCHZAB-CYBMUJFWSA-N
XLogP1.07
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol?
The IUPAC name of 2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol (CID 95844663) is 2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol is Cc1nc(Nc2ccccn2)cc([C@@H]2CCN(C(CO)CO)C2)n1.
What is the InChIKey of 2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol?
The InChIKey is HOHQSFSPBCHZAB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12-19-15(13-5-7-22(9-13)14(10-23)11-24)8-17(20-12)21-16-4-2-3-6-18-16/h2-4,6,8,13-14,23-24H,5,7,9-11H2,1H3,(H,18,19,20,21)/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol?
2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol has a molecular weight of 329.40 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol is sourced from PubChem (CID 95844663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).