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

C19H19BrClN5O — CID 11952132

IUPAC4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCc1cnc(Cn2cc(C#CC(C)(C)O)c3c(Cl)nc(N)nc32)c(C)c1Br
InChIInChI=1S/C19H19BrClN5O/c1-10-7-23-13(11(2)15(10)20)9-26-8-12(5-6-19(3,4)27)14-16(21)24-18(22)25-17(14)26/h7-8,27H,9H2,1-4H3,(H2,22,24,25)
InChIKeyLTLCYNCOJKKIEA-UHFFFAOYSA-N
MW448.75 g/mol
LogP3.61
Rot. Bonds2

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

4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 11952132) has the molecular formula C19H19BrClN5O and a molecular weight of 448.75 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]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID11952132
Molecular FormulaC19H19BrClN5O
Molecular Weight448.75 g/mol
Exact Mass447.05
IUPAC Name4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCc1cnc(Cn2cc(C#CC(C)(C)O)c3c(Cl)nc(N)nc32)c(C)c1Br
InChIInChI=1S/C19H19BrClN5O/c1-10-7-23-13(11(2)15(10)20)9-26-8-12(5-6-19(3,4)27)14-16(21)24-18(22)25-17(14)26/h7-8,27H,9H2,1-4H3,(H2,22,24,25)
InChIKeyLTLCYNCOJKKIEA-UHFFFAOYSA-N
XLogP3.61
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-methylbut-3-yn-2-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]-2-methylbut-3-yn-2-ol (CID 11952132) is 4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yn-2-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]-2-methylbut-3-yn-2-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]-2-methylbut-3-yn-2-ol is Cc1cnc(Cn2cc(C#CC(C)(C)O)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]-2-methylbut-3-yn-2-ol?
The InChIKey is LTLCYNCOJKKIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN5O/c1-10-7-23-13(11(2)15(10)20)9-26-8-12(5-6-19(3,4)27)14-16(21)24-18(22)25-17(14)26/h7-8,27H,9H2,1-4H3,(H2,22,24,25).
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]-2-methylbut-3-yn-2-ol?
4-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 448.75 g/mol, XLogP of 3.61, 2 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]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 11952132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).