7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

C27H29F2N5O4 — CID 137419076

IUPAC7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OC[C@@H]1CC1(F)F)n2Cc1ccccc1
InChIInChI=1S/C27H29F2N5O4/c1-17(2)34-23-21(25(36)32(26(34)37)12-7-13-35)33(15-18-8-4-3-5-9-18)22(31-23)20-10-6-11-30-24(20)38-16-19-14-27(19,28)29/h3-6,8-11,17,19,35H,7,12-16H2,1-2H3/t19-/m0/s1
InChIKeyROSVZYWCMOHHRM-IBGZPJMESA-N
MW525.56 g/mol
LogP3.47
Rot. Bonds10

About 7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (PubChem CID 137419076) has the molecular formula C27H29F2N5O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is 7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
PubChem CID137419076
Molecular FormulaC27H29F2N5O4
Molecular Weight525.56 g/mol
Exact Mass525.22
IUPAC Name7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OC[C@@H]1CC1(F)F)n2Cc1ccccc1
InChIInChI=1S/C27H29F2N5O4/c1-17(2)34-23-21(25(36)32(26(34)37)12-7-13-35)33(15-18-8-4-3-5-9-18)22(31-23)20-10-6-11-30-24(20)38-16-19-14-27(19,28)29/h3-6,8-11,17,19,35H,7,12-16H2,1-2H3/t19-/m0/s1
InChIKeyROSVZYWCMOHHRM-IBGZPJMESA-N
XLogP3.47
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (CID 137419076) is 7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OC[C@@H]1CC1(F)F)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The InChIKey is ROSVZYWCMOHHRM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29F2N5O4/c1-17(2)34-23-21(25(36)32(26(34)37)12-7-13-35)33(15-18-8-4-3-5-9-18)22(31-23)20-10-6-11-30-24(20)38-16-19-14-27(19,28)29/h3-6,8-11,17,19,35H,7,12-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione has a molecular weight of 525.56 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 137419076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).