(2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol

C19H26ClFN6O — CID 51049580

IUPAC(2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(F)c(Cl)c2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C19H26ClFN6O/c1-10(2)15(8-28)24-19-25-17(23-12-5-6-14(21)13(20)7-12)16-18(26-19)27(9-22-16)11(3)4/h5-7,10-11,15,22,28H,8-9H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyVXDQWJSJZLHNQD-HNNXBMFYSA-N
MW408.91 g/mol
LogP4.04
Rot. Bonds7

About (2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 51049580) has the molecular formula C19H26ClFN6O and a molecular weight of 408.91 g/mol. Its IUPAC name is (2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID51049580
Molecular FormulaC19H26ClFN6O
Molecular Weight408.91 g/mol
Exact Mass408.18
IUPAC Name(2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(F)c(Cl)c2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C19H26ClFN6O/c1-10(2)15(8-28)24-19-25-17(23-12-5-6-14(21)13(20)7-12)16-18(26-19)27(9-22-16)11(3)4/h5-7,10-11,15,22,28H,8-9H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyVXDQWJSJZLHNQD-HNNXBMFYSA-N
XLogP4.04
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol (CID 51049580) is (2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(Nc2ccc(F)c(Cl)c2)c2c(n1)N(C(C)C)CN2.
What is the InChIKey of (2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is VXDQWJSJZLHNQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26ClFN6O/c1-10(2)15(8-28)24-19-25-17(23-12-5-6-14(21)13(20)7-12)16-18(26-19)27(9-22-16)11(3)4/h5-7,10-11,15,22,28H,8-9H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1.
What are the key properties of (2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 408.91 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 51049580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).