2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one

C19H18FN7O2 — CID 75033827

IUPAC2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)C(=Cc3ncc[nH]3)c3c(F)nc(N)nc32)c1C
InChIInChI=1S/C19H18FN7O2/c1-9-7-24-12(10(2)15(9)29-3)8-27-17-14(16(20)25-19(21)26-17)11(18(27)28)6-13-22-4-5-23-13/h4-7H,8H2,1-3H3,(H,22,23)(H2,21,25,26)
InChIKeyWXKYVPPWQLPKJD-UHFFFAOYSA-N
MW395.40 g/mol
LogP2.03
Rot. Bonds4

About 2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one

2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 75033827) has the molecular formula C19H18FN7O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID75033827
Molecular FormulaC19H18FN7O2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)C(=Cc3ncc[nH]3)c3c(F)nc(N)nc32)c1C
InChIInChI=1S/C19H18FN7O2/c1-9-7-24-12(10(2)15(9)29-3)8-27-17-14(16(20)25-19(21)26-17)11(18(27)28)6-13-22-4-5-23-13/h4-7H,8H2,1-3H3,(H,22,23)(H2,21,25,26)
InChIKeyWXKYVPPWQLPKJD-UHFFFAOYSA-N
XLogP2.03
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrrolo[3,2-b]pyridine-3-carboxamide, N-(2-fluoroethyl)-1-[(6-methoxy-5-methyl-4-pyrimidinyl)methyl]-
CID 72792631
N-(2-fluoroethyl)-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]-6-methyl-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 72792633
N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]-6-methyl-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 72792697
N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 72792763
6-fluoro-N-(2-fluoroethyl)-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90466851
2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158612514
2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158637673
3-(1H-benzimidazol-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]propanamide
CID 49354275
[2-(3H-imidazo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 134794098
[3-(3H-imidazo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-[1-(3-methoxybenzoyl)piperidin-3-yl]methanone
CID 134794563
[2-(3H-imidazo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-[1-(2-methoxybenzoyl)piperidin-4-yl]methanone
CID 134796897
[3-(3H-imidazo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 134797441

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 75033827) is 2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)C(=Cc3ncc[nH]3)c3c(F)nc(N)nc32)c1C.
What is the InChIKey of 2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WXKYVPPWQLPKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O2/c1-9-7-24-12(10(2)15(9)29-3)8-27-17-14(16(20)25-19(21)26-17)11(18(27)28)6-13-22-4-5-23-13/h4-7H,8H2,1-3H3,(H,22,23)(H2,21,25,26).
What are the key properties of 2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 395.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(1H-imidazol-2-ylmethylidene)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 75033827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).