7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C23H22ClF2N5O5 — CID 130446009

IUPAC7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1cncc(Cl)c1
InChIInChI=1S/C23H22ClF2N5O5/c1-23(25,26)36-17-6-3-5-16(10-17)35-21-28-19-18(31(21)13-14-9-15(24)12-27-11-14)20(33)30(7-4-8-32)22(34)29(19)2/h3,5-6,9-12,32H,4,7-8,13H2,1-2H3
InChIKeyNIVBRKSNEGCQMP-UHFFFAOYSA-N
MW521.91 g/mol
LogP3.16
Rot. Bonds9

About 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 130446009) has the molecular formula C23H22ClF2N5O5 and a molecular weight of 521.91 g/mol. Its IUPAC name is 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID130446009
Molecular FormulaC23H22ClF2N5O5
Molecular Weight521.91 g/mol
Exact Mass521.13
IUPAC Name7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1cncc(Cl)c1
InChIInChI=1S/C23H22ClF2N5O5/c1-23(25,26)36-17-6-3-5-16(10-17)35-21-28-19-18(31(21)13-14-9-15(24)12-27-11-14)20(33)30(7-4-8-32)22(34)29(19)2/h3,5-6,9-12,32H,4,7-8,13H2,1-2H3
InChIKeyNIVBRKSNEGCQMP-UHFFFAOYSA-N
XLogP3.16
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.91
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 130446009) is 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1cncc(Cl)c1.
What is the InChIKey of 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is NIVBRKSNEGCQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O5/c1-23(25,26)36-17-6-3-5-16(10-17)35-21-28-19-18(31(21)13-14-9-15(24)12-27-11-14)20(33)30(7-4-8-32)22(34)29(19)2/h3,5-6,9-12,32H,4,7-8,13H2,1-2H3.
What are the key properties of 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 521.91 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 130446009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).