(2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

C15H19ClN8O — CID 10406377

IUPAC(2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2n[nH]nc2n1
InChIInChI=1S/C15H19ClN8O/c1-7(2)11(6-25)19-15-20-13(12-14(21-15)23-24-22-12)18-10-4-8(16)3-9(17)5-10/h3-5,7,11,25H,6,17H2,1-2H3,(H3,18,19,20,21,22,23,24)/t11-/m0/s1
InChIKeyBDDACSJADVDGEE-NSHDSACASA-N
MW362.83 g/mol
LogP2.16
Rot. Bonds6

About (2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (PubChem CID 10406377) has the molecular formula C15H19ClN8O and a molecular weight of 362.83 g/mol. Its IUPAC name is (2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
PubChem CID10406377
Molecular FormulaC15H19ClN8O
Molecular Weight362.83 g/mol
Exact Mass362.14
IUPAC Name(2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2n[nH]nc2n1
InChIInChI=1S/C15H19ClN8O/c1-7(2)11(6-25)19-15-20-13(12-14(21-15)23-24-22-12)18-10-4-8(16)3-9(17)5-10/h3-5,7,11,25H,6,17H2,1-2H3,(H3,18,19,20,21,22,23,24)/t11-/m0/s1
InChIKeyBDDACSJADVDGEE-NSHDSACASA-N
XLogP2.16
TPSA137.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (CID 10406377) is (2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2n[nH]nc2n1.
What is the InChIKey of (2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The InChIKey is BDDACSJADVDGEE-NSHDSACASA-N. The full InChI is InChI=1S/C15H19ClN8O/c1-7(2)11(6-25)19-15-20-13(12-14(21-15)23-24-22-12)18-10-4-8(16)3-9(17)5-10/h3-5,7,11,25H,6,17H2,1-2H3,(H3,18,19,20,21,22,23,24)/t11-/m0/s1.
What are the key properties of (2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol has a molecular weight of 362.83 g/mol, XLogP of 2.16, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 10406377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).