4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C19H25ClN6O4 — CID 58129999

IUPAC4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1cnc(OCCN(C)C)c(Cl)c1)C(=O)C2
InChIInChI=1S/C19H25ClN6O4/c1-25(2)4-5-29-18-14(20)8-12(10-22-18)11-26-15(27)9-13-16(21)23-19(24-17(13)26)30-7-6-28-3/h8,10H,4-7,9,11H2,1-3H3,(H2,21,23,24)
InChIKeyXPSXLQXQBWUCKR-UHFFFAOYSA-N
MW436.90 g/mol
LogP1.16
Rot. Bonds10

About 4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129999) has the molecular formula C19H25ClN6O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129999
Molecular FormulaC19H25ClN6O4
Molecular Weight436.90 g/mol
Exact Mass436.16
IUPAC Name4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1cnc(OCCN(C)C)c(Cl)c1)C(=O)C2
InChIInChI=1S/C19H25ClN6O4/c1-25(2)4-5-29-18-14(20)8-12(10-22-18)11-26-15(27)9-13-16(21)23-19(24-17(13)26)30-7-6-28-3/h8,10H,4-7,9,11H2,1-3H3,(H2,21,23,24)
InChIKeyXPSXLQXQBWUCKR-UHFFFAOYSA-N
XLogP1.16
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 90347649
N-[2-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 72195442
N-[2-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propanamide
CID 72195443
N-[2-[[5-chloro-6-(2,2-difluoroethoxy)pyridin-3-yl]methyl]-3-methyl-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-2-methylpropanamide
CID 72195845
N-[2-[[5-chloro-6-(2,2-difluoroethoxy)pyridin-3-yl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide
CID 89874126
N-[2-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)pyridin-3-yl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-2-hydroxy-2-methylpropanamide
CID 89874153
N-[2-[[5-chloro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propanamide
CID 89874290
N-[2-[[5-chloro-6-(2,2-difluoropropoxy)pyridin-3-yl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 89874364
N-[2-[[5-chloro-6-(2,2-difluoropropoxy)pyridin-3-yl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-2-methylpropanamide
CID 89874466
N-[2-[1-[5-chloro-6-(2,2-difluoroethoxy)pyridin-3-yl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propanamide
CID 89874523
N-[2-[[5-chloro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 89874532
N-[2-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)pyridin-3-yl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-2-methylpropanamide
CID 89874640

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129999) is 4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1cnc(OCCN(C)C)c(Cl)c1)C(=O)C2.
What is the InChIKey of 4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is XPSXLQXQBWUCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O4/c1-25(2)4-5-29-18-14(20)8-12(10-22-18)11-26-15(27)9-13-16(21)23-19(24-17(13)26)30-7-6-28-3/h8,10H,4-7,9,11H2,1-3H3,(H2,21,23,24).
What are the key properties of 4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 436.90 g/mol, XLogP of 1.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).