1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol

C13H16Cl2N6O — CID 87509919

IUPAC1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol
SMILESCC(O)CNc1nc2nc(Cl)nc(N3CCCC3)c2nc1Cl
InChIInChI=1S/C13H16Cl2N6O/c1-7(22)6-16-11-9(14)17-8-10(18-11)19-13(15)20-12(8)21-4-2-3-5-21/h7,22H,2-6H2,1H3,(H,16,18,19,20)
InChIKeyCQBRAAMYDAOJMW-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.12
Rot. Bonds4

About 1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol

1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol (PubChem CID 87509919) has the molecular formula C13H16Cl2N6O and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol
PubChem CID87509919
Molecular FormulaC13H16Cl2N6O
Molecular Weight343.22 g/mol
Exact Mass342.08
IUPAC Name1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol
SMILESCC(O)CNc1nc2nc(Cl)nc(N3CCCC3)c2nc1Cl
InChIInChI=1S/C13H16Cl2N6O/c1-7(22)6-16-11-9(14)17-8-10(18-11)19-13(15)20-12(8)21-4-2-3-5-21/h7,22H,2-6H2,1H3,(H,16,18,19,20)
InChIKeyCQBRAAMYDAOJMW-UHFFFAOYSA-N
XLogP2.12
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol?
The IUPAC name of 1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol (CID 87509919) is 1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol is CC(O)CNc1nc2nc(Cl)nc(N3CCCC3)c2nc1Cl.
What is the InChIKey of 1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol?
The InChIKey is CQBRAAMYDAOJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N6O/c1-7(22)6-16-11-9(14)17-8-10(18-11)19-13(15)20-12(8)21-4-2-3-5-21/h7,22H,2-6H2,1H3,(H,16,18,19,20).
What are the key properties of 1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol?
1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol has a molecular weight of 343.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichloro-4-pyrrolidin-1-ylpteridin-7-yl)amino]propan-2-ol is sourced from PubChem (CID 87509919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).