4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol

C18H17BrClN5O — CID 11950882

IUPAC4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol
SMILESCc1cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc32)c(C)c1Br
InChIInChI=1S/C18H17BrClN5O/c1-10-7-22-13(11(2)15(10)19)9-25-8-12(5-3-4-6-26)14-16(20)23-18(21)24-17(14)25/h7-8,26H,4,6,9H2,1-2H3,(H2,21,23,24)
InChIKeyWURFEEQIBYGZOI-UHFFFAOYSA-N
MW434.73 g/mol
LogP3.22
Rot. Bonds3

About 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol

4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol (PubChem CID 11950882) has the molecular formula C18H17BrClN5O and a molecular weight of 434.73 g/mol. Its IUPAC name is 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol
PubChem CID11950882
Molecular FormulaC18H17BrClN5O
Molecular Weight434.73 g/mol
Exact Mass433.03
IUPAC Name4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol
SMILESCc1cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc32)c(C)c1Br
InChIInChI=1S/C18H17BrClN5O/c1-10-7-22-13(11(2)15(10)19)9-25-8-12(5-3-4-6-26)14-16(20)23-18(21)24-17(14)25/h7-8,26H,4,6,9H2,1-2H3,(H2,21,23,24)
InChIKeyWURFEEQIBYGZOI-UHFFFAOYSA-N
XLogP3.22
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.73
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol
CID 11950513
2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid
CID 45377198
1-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-3-ethylpyrazolo[5,4-d]pyrimidin-6-amine;ethane
CID 143429675
tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol
CID 162740513
2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol
CID 88579138
tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate
CID 89371715
4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbutan-2-ol
CID 89173388
4-chloro-5-(3-fluoropropyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 88579435
4-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-N-methylpiperazine-1-carboxamide;4-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-N-ethylpiperazine-1-carboxamide;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-phenylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyridin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 160838681
[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate
CID 88579445
N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 86608231
2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-(oxan-4-yl)pyrido[2,3-d]pyrimidin-5-one
CID 58278633

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol (CID 11950882) is 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol is Cc1cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc32)c(C)c1Br.
What is the InChIKey of 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol?
The InChIKey is WURFEEQIBYGZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN5O/c1-10-7-22-13(11(2)15(10)19)9-25-8-12(5-3-4-6-26)14-16(20)23-18(21)24-17(14)25/h7-8,26H,4,6,9H2,1-2H3,(H2,21,23,24).
What are the key properties of 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol?
4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol has a molecular weight of 434.73 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol is sourced from PubChem (CID 11950882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).