(3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol

C18H18ClN3O2 — CID 145143731

IUPAC(3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
SMILESCc1ncnc2c1ccn2C1CCC(C(O)c2cccc(Cl)c2)O1
InChIInChI=1S/C18H18ClN3O2/c1-11-14-7-8-22(18(14)21-10-20-11)16-6-5-15(24-16)17(23)12-3-2-4-13(19)9-12/h2-4,7-10,15-17,23H,5-6H2,1H3
InChIKeyNEKPOZZLONHASP-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.80
Rot. Bonds3

About (3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol

(3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol (PubChem CID 145143731) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is (3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol.

Molecular Properties

Compound Name(3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
PubChem CID145143731
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name(3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
SMILESCc1ncnc2c1ccn2C1CCC(C(O)c2cccc(Cl)c2)O1
InChIInChI=1S/C18H18ClN3O2/c1-11-14-7-8-22(18(14)21-10-20-11)16-6-5-15(24-16)17(23)12-3-2-4-13(19)9-12/h2-4,7-10,15-17,23H,5-6H2,1H3
InChIKeyNEKPOZZLONHASP-UHFFFAOYSA-N
XLogP3.80
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 145183403
(2R,3R,5S)-5-[(R)-(3-fluorophenyl)-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 163496401
(2R,3S,4R,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519001
[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-(4-chlorophenyl)methanol
CID 155706421
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 160857685
(2R,3S,4R,5R)-2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519011
(2R,3S,4R,5R)-2-[(S)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 162505668
(2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488438
(2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519006
(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488576
(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 137479755

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
The IUPAC name of (3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol (CID 145143731) is (3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol.
What is the SMILES notation for (3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
The canonical SMILES for (3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol is Cc1ncnc2c1ccn2C1CCC(C(O)c2cccc(Cl)c2)O1.
What is the InChIKey of (3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
The InChIKey is NEKPOZZLONHASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-11-14-7-8-22(18(14)21-10-20-11)16-6-5-15(24-16)17(23)12-3-2-4-13(19)9-12/h2-4,7-10,15-17,23H,5-6H2,1H3.
What are the key properties of (3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
(3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol has a molecular weight of 343.81 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol is sourced from PubChem (CID 145143731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).