(2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

C19H28N8O — CID 68646016

IUPAC(2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(NCc2ccccc2N)c2nnn(C(C)C)c2n1
InChIInChI=1S/C19H28N8O/c1-11(2)15(10-28)22-19-23-17(21-9-13-7-5-6-8-14(13)20)16-18(24-19)27(12(3)4)26-25-16/h5-8,11-12,15,28H,9-10,20H2,1-4H3,(H2,21,22,23,24)/t15-/m0/s1
InChIKeyPOTIPEHFNCYXDN-HNNXBMFYSA-N
MW384.49 g/mol
LogP2.43
Rot. Bonds8

About (2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (PubChem CID 68646016) has the molecular formula C19H28N8O and a molecular weight of 384.49 g/mol. Its IUPAC name is (2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
PubChem CID68646016
Molecular FormulaC19H28N8O
Molecular Weight384.49 g/mol
Exact Mass384.24
IUPAC Name(2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(NCc2ccccc2N)c2nnn(C(C)C)c2n1
InChIInChI=1S/C19H28N8O/c1-11(2)15(10-28)22-19-23-17(21-9-13-7-5-6-8-14(13)20)16-18(24-19)27(12(3)4)26-25-16/h5-8,11-12,15,28H,9-10,20H2,1-4H3,(H2,21,22,23,24)/t15-/m0/s1
InChIKeyPOTIPEHFNCYXDN-HNNXBMFYSA-N
XLogP2.43
TPSA126.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (CID 68646016) is (2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(NCc2ccccc2N)c2nnn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The InChIKey is POTIPEHFNCYXDN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N8O/c1-11(2)15(10-28)22-19-23-17(21-9-13-7-5-6-8-14(13)20)16-18(24-19)27(12(3)4)26-25-16/h5-8,11-12,15,28H,9-10,20H2,1-4H3,(H2,21,22,23,24)/t15-/m0/s1.
What are the key properties of (2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol has a molecular weight of 384.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 68646016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).