1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol

C18H21ClF3N5O2 — CID 87758181

IUPAC1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol
SMILESCOC(CNc1nc(Cl)nc(N2CCC(C)(O)CC2)c1F)c1ncc(F)cc1F
InChIInChI=1S/C18H21ClF3N5O2/c1-18(28)3-5-27(6-4-18)16-13(22)15(25-17(19)26-16)24-9-12(29-2)14-11(21)7-10(20)8-23-14/h7-8,12,28H,3-6,9H2,1-2H3,(H,24,25,26)
InChIKeyLTMNEJXFNBYLQL-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.09
Rot. Bonds6

About 1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol

1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol (PubChem CID 87758181) has the molecular formula C18H21ClF3N5O2 and a molecular weight of 431.85 g/mol. Its IUPAC name is 1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol
PubChem CID87758181
Molecular FormulaC18H21ClF3N5O2
Molecular Weight431.85 g/mol
Exact Mass431.13
IUPAC Name1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol
SMILESCOC(CNc1nc(Cl)nc(N2CCC(C)(O)CC2)c1F)c1ncc(F)cc1F
InChIInChI=1S/C18H21ClF3N5O2/c1-18(28)3-5-27(6-4-18)16-13(22)15(25-17(19)26-16)24-9-12(29-2)14-11(21)7-10(20)8-23-14/h7-8,12,28H,3-6,9H2,1-2H3,(H,24,25,26)
InChIKeyLTMNEJXFNBYLQL-UHFFFAOYSA-N
XLogP3.09
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol (CID 87758181) is 1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol is COC(CNc1nc(Cl)nc(N2CCC(C)(O)CC2)c1F)c1ncc(F)cc1F.
What is the InChIKey of 1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol?
The InChIKey is LTMNEJXFNBYLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O2/c1-18(28)3-5-27(6-4-18)16-13(22)15(25-17(19)26-16)24-9-12(29-2)14-11(21)7-10(20)8-23-14/h7-8,12,28H,3-6,9H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol?
1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol has a molecular weight of 431.85 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]amino]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 87758181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).