(2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol

C14H16ClF3N4O — CID 122585001

IUPAC(2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol
SMILESCCCC[C@@H](Nc1nc(Cl)nc2cccnc12)[C@@H](O)C(F)(F)F
InChIInChI=1S/C14H16ClF3N4O/c1-2-3-5-9(11(23)14(16,17)18)20-12-10-8(6-4-7-19-10)21-13(15)22-12/h4,6-7,9,11,23H,2-3,5H2,1H3,(H,20,21,22)/t9-,11-/m1/s1
InChIKeyAITFDRVOYAMIEO-MWLCHTKSSA-N
MW348.76 g/mol
LogP3.57
Rot. Bonds6

About (2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol

(2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol (PubChem CID 122585001) has the molecular formula C14H16ClF3N4O and a molecular weight of 348.76 g/mol. Its IUPAC name is (2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol
PubChem CID122585001
Molecular FormulaC14H16ClF3N4O
Molecular Weight348.76 g/mol
Exact Mass348.10
IUPAC Name(2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol
SMILESCCCC[C@@H](Nc1nc(Cl)nc2cccnc12)[C@@H](O)C(F)(F)F
InChIInChI=1S/C14H16ClF3N4O/c1-2-3-5-9(11(23)14(16,17)18)20-12-10-8(6-4-7-19-10)21-13(15)22-12/h4,6-7,9,11,23H,2-3,5H2,1H3,(H,20,21,22)/t9-,11-/m1/s1
InChIKeyAITFDRVOYAMIEO-MWLCHTKSSA-N
XLogP3.57
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol?
The IUPAC name of (2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol (CID 122585001) is (2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol.
What is the SMILES notation for (2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol?
The canonical SMILES for (2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol is CCCC[C@@H](Nc1nc(Cl)nc2cccnc12)[C@@H](O)C(F)(F)F.
What is the InChIKey of (2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol?
The InChIKey is AITFDRVOYAMIEO-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H16ClF3N4O/c1-2-3-5-9(11(23)14(16,17)18)20-12-10-8(6-4-7-19-10)21-13(15)22-12/h4,6-7,9,11,23H,2-3,5H2,1H3,(H,20,21,22)/t9-,11-/m1/s1.
What are the key properties of (2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol?
(2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol has a molecular weight of 348.76 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol is sourced from PubChem (CID 122585001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).