7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H21ClF3N5O5 — CID 90402516

IUPAC7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C24H21ClF3N5O5/c1-31-19-18(20(34)32(22(31)35)10-9-23(36)7-8-23)33(13-15-6-5-14(25)12-29-15)21(30-19)37-16-3-2-4-17(11-16)38-24(26,27)28/h2-6,11-12,36H,7-10,13H2,1H3
InChIKeyWXTSIZDVRXSYJD-UHFFFAOYSA-N
MW551.91 g/mol
LogP3.60
Rot. Bonds8

About 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402516) has the molecular formula C24H21ClF3N5O5 and a molecular weight of 551.91 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402516
Molecular FormulaC24H21ClF3N5O5
Molecular Weight551.91 g/mol
Exact Mass551.12
IUPAC Name7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C24H21ClF3N5O5/c1-31-19-18(20(34)32(22(31)35)10-9-23(36)7-8-23)33(13-15-6-5-14(25)12-29-15)21(30-19)37-16-3-2-4-17(11-16)38-24(26,27)28/h2-6,11-12,36H,7-10,13H2,1H3
InChIKeyWXTSIZDVRXSYJD-UHFFFAOYSA-N
XLogP3.60
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402516) is 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1.
What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is WXTSIZDVRXSYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O5/c1-31-19-18(20(34)32(22(31)35)10-9-23(36)7-8-23)33(13-15-6-5-14(25)12-29-15)21(30-19)37-16-3-2-4-17(11-16)38-24(26,27)28/h2-6,11-12,36H,7-10,13H2,1H3.
What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 551.91 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).