2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol

C15H20Cl2N6O2 — CID 87510174

IUPAC2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1nc2nc(Cl)nc(N3CCCC3)c2nc1Cl
InChIInChI=1S/C15H20Cl2N6O2/c1-2-15(7-24,8-25)22-12-10(16)18-9-11(19-12)20-14(17)21-13(9)23-5-3-4-6-23/h24-25H,2-8H2,1H3,(H,19,20,21,22)
InChIKeyMVXJLYQSQDIBGQ-UHFFFAOYSA-N
MW387.27 g/mol
LogP1.87
Rot. Bonds6

About 2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol

2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol (PubChem CID 87510174) has the molecular formula C15H20Cl2N6O2 and a molecular weight of 387.27 g/mol. Its IUPAC name is 2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol
PubChem CID87510174
Molecular FormulaC15H20Cl2N6O2
Molecular Weight387.27 g/mol
Exact Mass386.10
IUPAC Name2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1nc2nc(Cl)nc(N3CCCC3)c2nc1Cl
InChIInChI=1S/C15H20Cl2N6O2/c1-2-15(7-24,8-25)22-12-10(16)18-9-11(19-12)20-14(17)21-13(9)23-5-3-4-6-23/h24-25H,2-8H2,1H3,(H,19,20,21,22)
InChIKeyMVXJLYQSQDIBGQ-UHFFFAOYSA-N
XLogP1.87
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol (CID 87510174) is 2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)Nc1nc2nc(Cl)nc(N3CCCC3)c2nc1Cl.
What is the InChIKey of 2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is MVXJLYQSQDIBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N6O2/c1-2-15(7-24,8-25)22-12-10(16)18-9-11(19-12)20-14(17)21-13(9)23-5-3-4-6-23/h24-25H,2-8H2,1H3,(H,19,20,21,22).
What are the key properties of 2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol?
2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol has a molecular weight of 387.27 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 87510174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).