2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

C17H17ClF2N6O2 — CID 72706290

IUPAC2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESCOc1ccc(F)c(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1F
InChIInChI=1S/C17H17ClF2N6O2/c1-28-14-3-2-13(19)11(15(14)20)7-21-16-12(18)8-22-17(25-16)24-10-6-23-26(9-10)4-5-27/h2-3,6,8-9,27H,4-5,7H2,1H3,(H2,21,22,24,25)
InChIKeyUJYDZJUSFVPEGU-UHFFFAOYSA-N
MW410.81 g/mol
LogP2.96
Rot. Bonds8

About 2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 72706290) has the molecular formula C17H17ClF2N6O2 and a molecular weight of 410.81 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
PubChem CID72706290
Molecular FormulaC17H17ClF2N6O2
Molecular Weight410.81 g/mol
Exact Mass410.11
IUPAC Name2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESCOc1ccc(F)c(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1F
InChIInChI=1S/C17H17ClF2N6O2/c1-28-14-3-2-13(19)11(15(14)20)7-21-16-12(18)8-22-17(25-16)24-10-6-23-26(9-10)4-5-27/h2-3,6,8-9,27H,4-5,7H2,1H3,(H2,21,22,24,25)
InChIKeyUJYDZJUSFVPEGU-UHFFFAOYSA-N
XLogP2.96
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (CID 72706290) is 2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is COc1ccc(F)c(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1F.
What is the InChIKey of 2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is UJYDZJUSFVPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N6O2/c1-28-14-3-2-13(19)11(15(14)20)7-21-16-12(18)8-22-17(25-16)24-10-6-23-26(9-10)4-5-27/h2-3,6,8-9,27H,4-5,7H2,1H3,(H2,21,22,24,25).
What are the key properties of 2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 410.81 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 72706290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).