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

C18H25ClN8O — CID 68645047

IUPAC(2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCCn1nnc2c(NCc3ccc(Cl)c(N)c3)nc(N[C@@H](CO)C(C)C)nc21
InChIInChI=1S/C18H25ClN8O/c1-4-27-17-15(25-26-27)16(21-8-11-5-6-12(19)13(20)7-11)23-18(24-17)22-14(9-28)10(2)3/h5-7,10,14,28H,4,8-9,20H2,1-3H3,(H2,21,22,23,24)/t14-/m0/s1
InChIKeyCKBRAKGHWKALJQ-AWEZNQCLSA-N
MW404.91 g/mol
LogP2.52
Rot. Bonds8

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

(2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (PubChem CID 68645047) has the molecular formula C18H25ClN8O and a molecular weight of 404.91 g/mol. Its IUPAC name is (2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
PubChem CID68645047
Molecular FormulaC18H25ClN8O
Molecular Weight404.91 g/mol
Exact Mass404.18
IUPAC Name(2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCCn1nnc2c(NCc3ccc(Cl)c(N)c3)nc(N[C@@H](CO)C(C)C)nc21
InChIInChI=1S/C18H25ClN8O/c1-4-27-17-15(25-26-27)16(21-8-11-5-6-12(19)13(20)7-11)23-18(24-17)22-14(9-28)10(2)3/h5-7,10,14,28H,4,8-9,20H2,1-3H3,(H2,21,22,23,24)/t14-/m0/s1
InChIKeyCKBRAKGHWKALJQ-AWEZNQCLSA-N
XLogP2.52
TPSA126.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 52.52
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-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (CID 68645047) is (2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is CCn1nnc2c(NCc3ccc(Cl)c(N)c3)nc(N[C@@H](CO)C(C)C)nc21.
What is the InChIKey of (2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The InChIKey is CKBRAKGHWKALJQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25ClN8O/c1-4-27-17-15(25-26-27)16(21-8-11-5-6-12(19)13(20)7-11)23-18(24-17)22-14(9-28)10(2)3/h5-7,10,14,28H,4,8-9,20H2,1-3H3,(H2,21,22,23,24)/t14-/m0/s1.
What are the key properties of (2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol has a molecular weight of 404.91 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 68645047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).